N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

C53H58Cl2N12O4S2 — CID 161087288

IUPACN-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
SMILESCN(C)CCSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCCN(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C27H29ClN6O2S.C26H29ClN6O2S/c1-33(2)14-15-37-21-9-10-23(22(16-21)27(36)32-24-11-8-20(28)17-30-24)31-26(35)19-6-4-18(5-7-19)25-29-12-13-34(25)3;1-32(2)13-14-36-20-10-11-22(21(15-20)26(35)31-23-12-9-19(27)16-29-23)30-25(34)18-7-5-17(6-8-18)24(28)33(3)4/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H,30,32,36);5-12,15-16,28H,13-14H2,1-4H3,(H,30,34)(H,29,31,35)/b;28-24-
InChIKeyUGRRPXFJYZBQDU-OPMLYICHSA-N
MW1062.17 g/mol
LogP9.37
Rot. Bonds18

About N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (PubChem CID 161087288) has the molecular formula C53H58Cl2N12O4S2 and a molecular weight of 1062.17 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
PubChem CID161087288
Molecular FormulaC53H58Cl2N12O4S2
Molecular Weight1062.17 g/mol
Exact Mass1060.35
IUPAC NameN-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
SMILESCN(C)CCSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCCN(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C27H29ClN6O2S.C26H29ClN6O2S/c1-33(2)14-15-37-21-9-10-23(22(16-21)27(36)32-24-11-8-20(28)17-30-24)31-26(35)19-6-4-18(5-7-19)25-29-12-13-34(25)3;1-32(2)13-14-36-20-10-11-22(21(15-20)26(35)31-23-12-9-19(27)16-29-23)30-25(34)18-7-5-17(6-8-18)24(28)33(3)4/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H,30,32,36);5-12,15-16,28H,13-14H2,1-4H3,(H,30,34)(H,29,31,35)/b;28-24-
InChIKeyUGRRPXFJYZBQDU-OPMLYICHSA-N
XLogP9.37
TPSA191.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.17
LogP ≤ 59.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
N-(5-chloropyridin-2-yl)-2-(4-(imino(thiomorpholino)methyl)benzamido)benzamide
CID 9826433
N-(5-chloropyridin-2-yl)-2-(4-(imino(4-methylpiperazin-1-yl)methyl)benzamido)benzamide
CID 18727967
N-(5-chloropyridin-2-yl)-2-(4-(imino(piperazin-1-yl)methyl)benzamido)benzamide
CID 18728129
N-(5-chloropyridin-2-yl)-3-(4-(N,N-dimethylcarbamimidoyl)benzamido)thiophene-2-carboxamide
CID 18728144
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-4-[(1,1-dioxo-1,4-thiomorpholin-4-yl)carboximidoyl]benzamide
CID 20747503
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25270897
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[(4,5-dihydro-thiazol-2-yl)-methyl-amino]-methyl}-benzoylamino)-benzamide
CID 44385771
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-{4-[4-(1-imino-ethyl)-piperazin-1-ylmethyl]-benzoylamino}-benzamide
CID 44387104
N-(5-Chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-(4-dimethylcarbamoyl-phenylsulfanyl)-benzamide
CID 44419048

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (CID 161087288) is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is CN(C)CCSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCCN(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The InChIKey is UGRRPXFJYZBQDU-OPMLYICHSA-N. The full InChI is InChI=1S/C27H29ClN6O2S.C26H29ClN6O2S/c1-33(2)14-15-37-21-9-10-23(22(16-21)27(36)32-24-11-8-20(28)17-30-24)31-26(35)19-6-4-18(5-7-19)25-29-12-13-34(25)3;1-32(2)13-14-36-20-10-11-22(21(15-20)26(35)31-23-12-9-19(27)16-29-23)30-25(34)18-7-5-17(6-8-18)24(28)33(3)4/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H,30,32,36);5-12,15-16,28H,13-14H2,1-4H3,(H,30,34)(H,29,31,35)/b;28-24-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide has a molecular weight of 1062.17 g/mol, XLogP of 9.37, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is sourced from PubChem (CID 161087288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).