(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide

C26H33ClN6O — CID 92876642

IUPAC(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H33ClN6O/c27-21-9-10-23-24(18-21)30-26(29-23)33-13-4-6-20(19-33)25(34)28-11-5-12-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-3,7-10,18,20H,4-6,11-17,19H2,(H,28,34)(H,29,30)/t20-/m1/s1
InChIKeyKSRNEUAXTCJCPN-HXUWFJFHSA-N
MW481.04 g/mol
LogP3.76
Rot. Bonds7

About (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide

(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 92876642) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID92876642
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H33ClN6O/c27-21-9-10-23-24(18-21)30-26(29-23)33-13-4-6-20(19-33)25(34)28-11-5-12-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-3,7-10,18,20H,4-6,11-17,19H2,(H,28,34)(H,29,30)/t20-/m1/s1
InChIKeyKSRNEUAXTCJCPN-HXUWFJFHSA-N
XLogP3.76
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 46359288
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92876664
(3S)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92876577
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876604
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
1-(1H-benzimidazol-2-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 46358989
1-(4-chlorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 55634055
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide (CID 92876642) is (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2nc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is KSRNEUAXTCJCPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33ClN6O/c27-21-9-10-23-24(18-21)30-26(29-23)33-13-4-6-20(19-33)25(34)28-11-5-12-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-3,7-10,18,20H,4-6,11-17,19H2,(H,28,34)(H,29,30)/t20-/m1/s1.
What are the key properties of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92876642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).