1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea

C24H27N7O3 — CID 171159216

IUPAC1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(C)nn3-c3nc4ccccc4[nH]3)CC[C@H]2O)c1
InChIInChI=1S/C24H27N7O3/c1-14-25-22(31(30-14)23-27-18-8-3-4-9-19(18)28-23)15-10-11-21(32)20(12-15)29-24(33)26-16-6-5-7-17(13-16)34-2/h3-9,13,15,20-21,32H,10-12H2,1-2H3,(H,27,28)(H2,26,29,33)/t15-,20+,21+/m0/s1
InChIKeyUJCCELSGVVZGIO-IWMITWMQSA-N
MW461.53 g/mol
LogP3.28
Rot. Bonds5

About 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea (PubChem CID 171159216) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
PubChem CID171159216
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(C)nn3-c3nc4ccccc4[nH]3)CC[C@H]2O)c1
InChIInChI=1S/C24H27N7O3/c1-14-25-22(31(30-14)23-27-18-8-3-4-9-19(18)28-23)15-10-11-21(32)20(12-15)29-24(33)26-16-6-5-7-17(13-16)34-2/h3-9,13,15,20-21,32H,10-12H2,1-2H3,(H,27,28)(H2,26,29,33)/t15-,20+,21+/m0/s1
InChIKeyUJCCELSGVVZGIO-IWMITWMQSA-N
XLogP3.28
TPSA129.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
CID 171159214
N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
CID 171159172
(1R,2R,4S)-2-amino-4-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155939196
3-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)azetidine-1-carboxamide
CID 90505815
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 1430350
1-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903767
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-(3-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
CID 141494846

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea (CID 171159216) is 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(C)nn3-c3nc4ccccc4[nH]3)CC[C@H]2O)c1.
What is the InChIKey of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea?
The InChIKey is UJCCELSGVVZGIO-IWMITWMQSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14-25-22(31(30-14)23-27-18-8-3-4-9-19(18)28-23)15-10-11-21(32)20(12-15)29-24(33)26-16-6-5-7-17(13-16)34-2/h3-9,13,15,20-21,32H,10-12H2,1-2H3,(H,27,28)(H2,26,29,33)/t15-,20+,21+/m0/s1.
What are the key properties of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea?
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea has a molecular weight of 461.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 171159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).