(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide

C23H35N5O — CID 95556906

IUPAC(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
SMILESCC(C)N1CCC(N2CCC[C@H](C(=O)N(C)Cc3nc4ccccc4[nH]3)C2)CC1
InChIInChI=1S/C23H35N5O/c1-17(2)27-13-10-19(11-14-27)28-12-6-7-18(15-28)23(29)26(3)16-22-24-20-8-4-5-9-21(20)25-22/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyHXANUSBHYBPGJB-SFHVURJKSA-N
MW397.57 g/mol
LogP3.11
Rot. Bonds5

About (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide

(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide (PubChem CID 95556906) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
PubChem CID95556906
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
SMILESCC(C)N1CCC(N2CCC[C@H](C(=O)N(C)Cc3nc4ccccc4[nH]3)C2)CC1
InChIInChI=1S/C23H35N5O/c1-17(2)27-13-10-19(11-14-27)28-12-6-7-18(15-28)23(29)26(3)16-22-24-20-8-4-5-9-21(20)25-22/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyHXANUSBHYBPGJB-SFHVURJKSA-N
XLogP3.11
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 18428182

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide (CID 95556906) is (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide is CC(C)N1CCC(N2CCC[C@H](C(=O)N(C)Cc3nc4ccccc4[nH]3)C2)CC1.
What is the InChIKey of (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide?
The InChIKey is HXANUSBHYBPGJB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35N5O/c1-17(2)27-13-10-19(11-14-27)28-12-6-7-18(15-28)23(29)26(3)16-22-24-20-8-4-5-9-21(20)25-22/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide?
(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).