N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide

C23H26N6O2 — CID 52523628

IUPACN-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
SMILESCCCn1c(=O)n(CCC(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c2ccccc21
InChIInChI=1S/C23H26N6O2/c1-3-14-28-18-11-7-8-12-19(18)29(23(28)31)15-13-20(30)25-21(17-9-5-4-6-10-17)22-24-16(2)26-27-22/h4-12,21H,3,13-15H2,1-2H3,(H,25,30)(H,24,26,27)/t21-/m0/s1
InChIKeyMXBBPSVCHDYXRF-NRFANRHFSA-N
MW418.50 g/mol
LogP2.94
Rot. Bonds8

About N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide

N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide (PubChem CID 52523628) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
PubChem CID52523628
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
SMILESCCCn1c(=O)n(CCC(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c2ccccc21
InChIInChI=1S/C23H26N6O2/c1-3-14-28-18-11-7-8-12-19(18)29(23(28)31)15-13-20(30)25-21(17-9-5-4-6-10-17)22-24-16(2)26-27-22/h4-12,21H,3,13-15H2,1-2H3,(H,25,30)(H,24,26,27)/t21-/m0/s1
InChIKeyMXBBPSVCHDYXRF-NRFANRHFSA-N
XLogP2.94
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(methyl)amino]-N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
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CID 55450886
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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide (CID 52523628) is N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide is CCCn1c(=O)n(CCC(=O)N[C@@H](c2ccccc2)c2n[nH]c(C)n2)c2ccccc21.
What is the InChIKey of N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide?
The InChIKey is MXBBPSVCHDYXRF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-14-28-18-11-7-8-12-19(18)29(23(28)31)15-13-20(30)25-21(17-9-5-4-6-10-17)22-24-16(2)26-27-22/h4-12,21H,3,13-15H2,1-2H3,(H,25,30)(H,24,26,27)/t21-/m0/s1.
What are the key properties of N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide?
N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide has a molecular weight of 418.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 52523628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).