2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide

C99H104Cl4N22O4S — CID 159411554

IUPAC2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
SMILES[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.[H]/N=C(\c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C26H28ClN5O.C25H27ClN6O.C24H25ClN6O.C24H24ClN5OS/c27-21-13-14-24(30-18-21)31-26(33)22-7-3-4-8-23(22)29-17-19-9-11-20(12-10-19)25(28)32-15-5-1-2-6-16-32;1-31-12-14-32(15-13-31)24(27)19-8-6-18(7-9-19)16-28-22-5-3-2-4-21(22)25(33)30-23-11-10-20(26)17-29-23;25-19-9-10-22(29-16-19)30-24(32)20-3-1-2-4-21(20)28-15-17-5-7-18(8-6-17)23(26)31-13-11-27-12-14-31;25-19-9-10-22(28-16-19)29-24(31)20-3-1-2-4-21(20)27-15-17-5-7-18(8-6-17)23(26)30-11-13-32-14-12-30/h3-4,7-14,18,28-29H,1-2,5-6,15-17H2,(H,30,31,33);2-11,17,27-28H,12-16H2,1H3,(H,29,30,33);1-10,16,26-28H,11-15H2,(H,29,30,32);1-10,16,26-27H,11-15H2,(H,28,29,31)/b28-25+;27-24-;2*26-23-
InChIKeyLOQFWJQCKWJAPD-NGYOAKAMSA-N
MW1839.95 g/mol
LogP18.78
Rot. Bonds24

About 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide

2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide (PubChem CID 159411554) has the molecular formula C99H104Cl4N22O4S and a molecular weight of 1839.95 g/mol. Its IUPAC name is 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide.

Molecular Properties

Compound Name2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
PubChem CID159411554
Molecular FormulaC99H104Cl4N22O4S
Molecular Weight1839.95 g/mol
Exact Mass1836.71
IUPAC Name2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
SMILES[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.[H]/N=C(\c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C26H28ClN5O.C25H27ClN6O.C24H25ClN6O.C24H24ClN5OS/c27-21-13-14-24(30-18-21)31-26(33)22-7-3-4-8-23(22)29-17-19-9-11-20(12-10-19)25(28)32-15-5-1-2-6-16-32;1-31-12-14-32(15-13-31)24(27)19-8-6-18(7-9-19)16-28-22-5-3-2-4-21(22)25(33)30-23-11-10-20(26)17-29-23;25-19-9-10-22(29-16-19)30-24(32)20-3-1-2-4-21(20)28-15-17-5-7-18(8-6-17)23(26)31-13-11-27-12-14-31;25-19-9-10-22(28-16-19)29-24(31)20-3-1-2-4-21(20)27-15-17-5-7-18(8-6-17)23(26)30-11-13-32-14-12-30/h3-4,7-14,18,28-29H,1-2,5-6,15-17H2,(H,30,31,33);2-11,17,27-28H,12-16H2,1H3,(H,29,30,33);1-10,16,26-28H,11-15H2,(H,29,30,32);1-10,16,26-27H,11-15H2,(H,28,29,31)/b28-25+;27-24-;2*26-23-
InChIKeyLOQFWJQCKWJAPD-NGYOAKAMSA-N
XLogP18.78
TPSA339.71 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.95
LogP ≤ 518.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-(4-(imino(thiomorpholino)methyl)benzamido)benzamide
CID 9826433
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-4-[(1,1-dioxo-1,4-thiomorpholin-4-yl)carboximidoyl]benzamide
CID 20747503
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 9871184
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 18727964
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
CID 18728178
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-6-thiomorpholin-4-ylpyridine-3-carboxamide
CID 59833350
N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide
CID 142083604
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);3-methylpyridin-2-amine
CID 157235212
6-amino-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 157595965
6-amino-N,N-dimethylpyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N-dimethyl-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide);methane
CID 158320660
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyridin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyridin-2-amine
CID 158613222
6-amino-N,N-dimethylpyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N-dimethyl-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 158805901

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?
The IUPAC name of 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide (CID 159411554) is 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide.
What is the SMILES notation for 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?
The canonical SMILES for 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide is [H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCN(C)CC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.[H]/N=C(\c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1.
What is the InChIKey of 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?
The InChIKey is LOQFWJQCKWJAPD-NGYOAKAMSA-N. The full InChI is InChI=1S/C26H28ClN5O.C25H27ClN6O.C24H25ClN6O.C24H24ClN5OS/c27-21-13-14-24(30-18-21)31-26(33)22-7-3-4-8-23(22)29-17-19-9-11-20(12-10-19)25(28)32-15-5-1-2-6-16-32;1-31-12-14-32(15-13-31)24(27)19-8-6-18(7-9-19)16-28-22-5-3-2-4-21(22)25(33)30-23-11-10-20(26)17-29-23;25-19-9-10-22(29-16-19)30-24(32)20-3-1-2-4-21(20)28-15-17-5-7-18(8-6-17)23(26)31-13-11-27-12-14-31;25-19-9-10-22(28-16-19)29-24(31)20-3-1-2-4-21(20)27-15-17-5-7-18(8-6-17)23(26)30-11-13-32-14-12-30/h3-4,7-14,18,28-29H,1-2,5-6,15-17H2,(H,30,31,33);2-11,17,27-28H,12-16H2,1H3,(H,29,30,33);1-10,16,26-28H,11-15H2,(H,29,30,32);1-10,16,26-27H,11-15H2,(H,28,29,31)/b28-25+;27-24-;2*26-23-.
What are the key properties of 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?
2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide has a molecular weight of 1839.95 g/mol, XLogP of 18.78, 24 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepane-1-carboximidoyl)phenyl]methylamino]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide is sourced from PubChem (CID 159411554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).