N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide

C29H30ClN7O3S — CID 21021801

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H30ClN7O3S/c1-36-13-12-32-27(36)19-2-4-20(5-3-19)28(39)34-24-8-7-22(41-18-26(38)37-14-10-31-11-15-37)16-23(24)29(40)35-25-9-6-21(30)17-33-25/h2-9,16-17,31H,10-15,18H2,1H3,(H,34,39)(H,33,35,40)
InChIKeyAVCQALMOXATCNH-UHFFFAOYSA-N
MW592.13 g/mol
LogP3.46
Rot. Bonds8

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

N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide (PubChem CID 21021801) has the molecular formula C29H30ClN7O3S and a molecular weight of 592.13 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide
PubChem CID21021801
Molecular FormulaC29H30ClN7O3S
Molecular Weight592.13 g/mol
Exact Mass591.18
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H30ClN7O3S/c1-36-13-12-32-27(36)19-2-4-20(5-3-19)28(39)34-24-8-7-22(41-18-26(38)37-14-10-31-11-15-37)16-23(24)29(40)35-25-9-6-21(30)17-33-25/h2-9,16-17,31H,10-15,18H2,1H3,(H,34,39)(H,33,35,40)
InChIKeyAVCQALMOXATCNH-UHFFFAOYSA-N
XLogP3.46
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.13
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide with MolForge

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Related Compounds

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CID 470704
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
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CID 10137016
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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
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5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
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CID 44385679
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-piperazin-1-ylphenyl)benzoyl]amino]benzamide
CID 44385953
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CID 44385998
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CID 44419092

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-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide (CID 21021801) is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)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-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide?
The InChIKey is AVCQALMOXATCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3S/c1-36-13-12-32-27(36)19-2-4-20(5-3-19)28(39)34-24-8-7-22(41-18-26(38)37-14-10-31-11-15-37)16-23(24)29(40)35-25-9-6-21(30)17-33-25/h2-9,16-17,31H,10-15,18H2,1H3,(H,34,39)(H,33,35,40).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide has a molecular weight of 592.13 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 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-oxo-2-piperazin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 21021801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).