N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C22H24N6O2 — CID 55939904

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2C)c1
InChIInChI=1S/C22H24N6O2/c1-13(2)19(21-23-17-10-5-6-11-18(17)24-21)25-22(29)20-14(3)28(27-26-20)15-8-7-9-16(12-15)30-4/h5-13,19H,1-4H3,(H,23,24)(H,25,29)/t19-/m0/s1
InChIKeyKCWJEPHRRUPNSH-IBGZPJMESA-N
MW404.47 g/mol
LogP3.59
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55939904) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55939904
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2C)c1
InChIInChI=1S/C22H24N6O2/c1-13(2)19(21-23-17-10-5-6-11-18(17)24-21)25-22(29)20-14(3)28(27-26-20)15-8-7-9-16(12-15)30-4/h5-13,19H,1-4H3,(H,23,24)(H,25,29)/t19-/m0/s1
InChIKeyKCWJEPHRRUPNSH-IBGZPJMESA-N
XLogP3.59
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-methoxybenzamide
CID 22695827
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
N-[4-(furan-2-yl)butan-2-yl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55650551
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55936739
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55777633
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)acetamide
CID 51158137
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 75490402
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55648003
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55939904) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2C)c1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is KCWJEPHRRUPNSH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13(2)19(21-23-17-10-5-6-11-18(17)24-21)25-22(29)20-14(3)28(27-26-20)15-8-7-9-16(12-15)30-4/h5-13,19H,1-4H3,(H,23,24)(H,25,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55939904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).