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

C30H31ClN6O3S — CID 11261840

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C30H31ClN6O3S/c1-36-16-13-32-28(36)20-5-7-21(8-6-20)29(39)34-25-11-10-23(41-19-27(38)37-14-3-2-4-15-37)17-24(25)30(40)35-26-12-9-22(31)18-33-26/h5-12,17-18H,2-4,13-16,19H2,1H3,(H,34,39)(H,33,35,40)
InChIKeyQJMPZEXSZASQPN-UHFFFAOYSA-N
MW591.14 g/mol
LogP5.04
Rot. Bonds8

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

N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide (PubChem CID 11261840) has the molecular formula C30H31ClN6O3S and a molecular weight of 591.14 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-piperidin-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-piperidin-1-ylethyl)sulfanylbenzamide
PubChem CID11261840
Molecular FormulaC30H31ClN6O3S
Molecular Weight591.14 g/mol
Exact Mass590.19
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C30H31ClN6O3S/c1-36-16-13-32-28(36)20-5-7-21(8-6-20)29(39)34-25-11-10-23(41-19-27(38)37-14-3-2-4-15-37)17-24(25)30(40)35-26-12-9-22(31)18-33-26/h5-12,17-18H,2-4,13-16,19H2,1H3,(H,34,39)(H,33,35,40)
InChIKeyQJMPZEXSZASQPN-UHFFFAOYSA-N
XLogP5.04
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
13-[(Benzenesulfinyl)methyl]-5-chloro-2-ethyl-9-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 470705
{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
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CID 10297977
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
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
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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 44385842

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-piperidin-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-piperidin-1-ylethyl)sulfanylbenzamide (CID 11261840) is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperidin-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-piperidin-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-piperidin-1-ylethyl)sulfanylbenzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCCC3)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-piperidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is QJMPZEXSZASQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3S/c1-36-16-13-32-28(36)20-5-7-21(8-6-20)29(39)34-25-11-10-23(41-19-27(38)37-14-3-2-4-15-37)17-24(25)30(40)35-26-12-9-22(31)18-33-26/h5-12,17-18H,2-4,13-16,19H2,1H3,(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-piperidin-1-ylethyl)sulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 591.14 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-piperidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 11261840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).