3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide

C28H34ClN5O3 — CID 123415510

IUPAC3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
SMILESO=C(Nc1cc(C(=O)NC2CC2)ccc1N1CCC(CC(=O)N2CCCNC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H34ClN5O3/c29-22-4-1-3-20(16-22)28(37)32-24-17-21(27(36)31-23-6-7-23)5-8-25(24)33-13-9-19(10-14-33)15-26(35)34-12-2-11-30-18-34/h1,3-5,8,16-17,19,23,30H,2,6-7,9-15,18H2,(H,31,36)(H,32,37)
InChIKeyZQSVYAGVUIKXLR-UHFFFAOYSA-N
MW524.07 g/mol
LogP3.87
Rot. Bonds7

About 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide

3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide (PubChem CID 123415510) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
PubChem CID123415510
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
SMILESO=C(Nc1cc(C(=O)NC2CC2)ccc1N1CCC(CC(=O)N2CCCNC2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H34ClN5O3/c29-22-4-1-3-20(16-22)28(37)32-24-17-21(27(36)31-23-6-7-23)5-8-25(24)33-13-9-19(10-14-33)15-26(35)34-12-2-11-30-18-34/h1,3-5,8,16-17,19,23,30H,2,6-7,9-15,18H2,(H,31,36)(H,32,37)
InChIKeyZQSVYAGVUIKXLR-UHFFFAOYSA-N
XLogP3.87
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
CID 67344639
3-chloro-N-[5-(2-cyclopropylacetyl)-2-[4-[2-(4-methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]phenyl]benzamide
CID 157313748
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
3-chloro-N-[2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]phenyl]benzamide
CID 23908069
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
5-[(3-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42659848
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide (CID 123415510) is 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide is O=C(Nc1cc(C(=O)NC2CC2)ccc1N1CCC(CC(=O)N2CCCNC2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide?
The InChIKey is ZQSVYAGVUIKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c29-22-4-1-3-20(16-22)28(37)32-24-17-21(27(36)31-23-6-7-23)5-8-25(24)33-13-9-19(10-14-33)15-26(35)34-12-2-11-30-18-34/h1,3-5,8,16-17,19,23,30H,2,6-7,9-15,18H2,(H,31,36)(H,32,37).
What are the key properties of 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide?
3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide has a molecular weight of 524.07 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 123415510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).