(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide

C27H36ClN5O2 — CID 92872691

IUPAC(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1
InChIInChI=1S/C27H36ClN5O2/c1-31-15-17-32(18-16-31)13-4-12-29-26(34)22-6-2-5-21(19-22)23-7-3-14-33(20-23)27(35)30-25-10-8-24(28)9-11-25/h2,5-6,8-11,19,23H,3-4,7,12-18,20H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1
InChIKeyHBUURQPMPJVULE-HSZRJFAPSA-N
MW498.07 g/mol
LogP4.12
Rot. Bonds7

About (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide

(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 92872691) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID92872691
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1
InChIInChI=1S/C27H36ClN5O2/c1-31-15-17-32(18-16-31)13-4-12-29-26(34)22-6-2-5-21(19-22)23-7-3-14-33(20-23)27(35)30-25-10-8-24(28)9-11-25/h2,5-6,8-11,19,23H,3-4,7,12-18,20H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1
InChIKeyHBUURQPMPJVULE-HSZRJFAPSA-N
XLogP4.12
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872765
(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872769
(3R)-N-(4-chlorophenyl)-3-[3-[3-(diethylamino)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872610
(3R)-N-(4-chlorophenyl)-3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872616
(3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872675
(3R)-3-[3-(benzylcarbamoyl)phenyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 92872490
(3S)-N-ethyl-3-[3-(3-piperidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92891115
3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334212
N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334138
(3R)-N-phenyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872808
(3R)-N-(4-chlorophenyl)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872664
(3S)-N-(4-ethoxyphenyl)-3-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872545

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide (CID 92872691) is (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide is CN1CCN(CCCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is HBUURQPMPJVULE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-31-15-17-32(18-16-31)13-4-12-29-26(34)22-6-2-5-21(19-22)23-7-3-14-33(20-23)27(35)30-25-10-8-24(28)9-11-25/h2,5-6,8-11,19,23H,3-4,7,12-18,20H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).