N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide

C17H22N8O — CID 126444622

IUPACN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide
SMILESCc1ccc2nc([C@H](C)NC(=O)N3CCN(c4ncn[nH]4)CC3)[nH]c2c1
InChIInChI=1S/C17H22N8O/c1-11-3-4-13-14(9-11)22-15(21-13)12(2)20-17(26)25-7-5-24(6-8-25)16-18-10-19-23-16/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,26)(H,21,22)(H,18,19,23)/t12-/m0/s1
InChIKeyMEPMJKSNVMSQCV-LBPRGKRZSA-N
MW354.42 g/mol
LogP1.58
Rot. Bonds3

About N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide

N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide (PubChem CID 126444622) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide
PubChem CID126444622
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide
SMILESCc1ccc2nc([C@H](C)NC(=O)N3CCN(c4ncn[nH]4)CC3)[nH]c2c1
InChIInChI=1S/C17H22N8O/c1-11-3-4-13-14(9-11)22-15(21-13)12(2)20-17(26)25-7-5-24(6-8-25)16-18-10-19-23-16/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,26)(H,21,22)(H,18,19,23)/t12-/m0/s1
InChIKeyMEPMJKSNVMSQCV-LBPRGKRZSA-N
XLogP1.58
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 126440928
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
3-methyl-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655268
N-[(1R)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-oxopiperazine-1-carboxamide
CID 126448321
4,4,4-trifluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]butanamide
CID 124749354
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-1-carboxamide
CID 103912454
2,4-dichloro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474183
2-fluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474151
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
1-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]urea
CID 126449238
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 128839198

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide (CID 126444622) is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide is Cc1ccc2nc([C@H](C)NC(=O)N3CCN(c4ncn[nH]4)CC3)[nH]c2c1.
What is the InChIKey of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide?
The InChIKey is MEPMJKSNVMSQCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N8O/c1-11-3-4-13-14(9-11)22-15(21-13)12(2)20-17(26)25-7-5-24(6-8-25)16-18-10-19-23-16/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,26)(H,21,22)(H,18,19,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide?
N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide has a molecular weight of 354.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 126444622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).