N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide

C25H29ClN4O3S — CID 74226084

IUPACN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide
SMILESO=C(CS/C=C/c1ccccc1)NC1(C(=O)NCCNC(=O)c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C25H29ClN4O3S/c26-21-8-6-20(7-9-21)23(32)28-15-16-29-24(33)25(11-13-27-14-12-25)30-22(31)18-34-17-10-19-4-2-1-3-5-19/h1-10,17,27H,11-16,18H2,(H,28,32)(H,29,33)(H,30,31)/b17-10+
InChIKeyAZDBARBLWLGGME-LICLKQGHSA-N
MW501.05 g/mol
LogP2.83
Rot. Bonds10

About N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide

N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide (PubChem CID 74226084) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide
PubChem CID74226084
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide
SMILESO=C(CS/C=C/c1ccccc1)NC1(C(=O)NCCNC(=O)c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C25H29ClN4O3S/c26-21-8-6-20(7-9-21)23(32)28-15-16-29-24(33)25(11-13-27-14-12-25)30-22(31)18-34-17-10-19-4-2-1-3-5-19/h1-10,17,27H,11-16,18H2,(H,28,32)(H,29,33)(H,30,31)/b17-10+
InChIKeyAZDBARBLWLGGME-LICLKQGHSA-N
XLogP2.83
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide
CID 3676682
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
N-[2-[(4-chlorobenzoyl)amino]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119278612
4-chloro-N-[4-oxo-4-[(1-phenylcyclopropyl)methylamino]butyl]benzamide
CID 42145645
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide (CID 74226084) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide is O=C(CS/C=C/c1ccccc1)NC1(C(=O)NCCNC(=O)c2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide?
The InChIKey is AZDBARBLWLGGME-LICLKQGHSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c26-21-8-6-20(7-9-21)23(32)28-15-16-29-24(33)25(11-13-27-14-12-25)30-22(31)18-34-17-10-19-4-2-1-3-5-19/h1-10,17,27H,11-16,18H2,(H,28,32)(H,29,33)(H,30,31)/b17-10+.
What are the key properties of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide?
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 74226084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).