N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide

C30H32ClN7O3S — CID 11387875

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide
SMILESCN1CCN(C(=O)CSc2ccc(NC(=O)c3ccc(C4=NCCN4C)cc3)c(C(=O)Nc3ccc(Cl)cn3)c2)CC1
InChIInChI=1S/C30H32ClN7O3S/c1-36-13-15-38(16-14-36)27(39)19-42-23-8-9-25(24(17-23)30(41)35-26-10-7-22(31)18-33-26)34-29(40)21-5-3-20(4-6-21)28-32-11-12-37(28)2/h3-10,17-18H,11-16,19H2,1-2H3,(H,34,40)(H,33,35,41)
InChIKeyRINWHJRFJNCFRQ-UHFFFAOYSA-N
MW606.15 g/mol
LogP3.80
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide (PubChem CID 11387875) has the molecular formula C30H32ClN7O3S and a molecular weight of 606.15 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide
PubChem CID11387875
Molecular FormulaC30H32ClN7O3S
Molecular Weight606.15 g/mol
Exact Mass605.20
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide
SMILESCN1CCN(C(=O)CSc2ccc(NC(=O)c3ccc(C4=NCCN4C)cc3)c(C(=O)Nc3ccc(Cl)cn3)c2)CC1
InChIInChI=1S/C30H32ClN7O3S/c1-36-13-15-38(16-14-36)27(39)19-42-23-8-9-25(24(17-23)30(41)35-26-10-7-22(31)18-33-26)34-29(40)21-5-3-20(4-6-21)28-32-11-12-37(28)2/h3-10,17-18H,11-16,19H2,1-2H3,(H,34,40)(H,33,35,41)
InChIKeyRINWHJRFJNCFRQ-UHFFFAOYSA-N
XLogP3.80
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.15
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
5-Chloro-2-ethyl-9-methyl-13-[(phenylsulfanyl)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470704
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-((2-iminoimidazolidin-1-yl)methyl)benzamido)benzamide
CID 44385679
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-(piperidin-1-yl)benzamide
CID 44419092
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449443
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide (CID 11387875) is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide is CN1CCN(C(=O)CSc2ccc(NC(=O)c3ccc(C4=NCCN4C)cc3)c(C(=O)Nc3ccc(Cl)cn3)c2)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is RINWHJRFJNCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3S/c1-36-13-15-38(16-14-36)27(39)19-42-23-8-9-25(24(17-23)30(41)35-26-10-7-22(31)18-33-26)34-29(40)21-5-3-20(4-6-21)28-32-11-12-37(28)2/h3-10,17-18H,11-16,19H2,1-2H3,(H,34,40)(H,33,35,41).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 606.15 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 11387875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).