1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea

C27H40N4O4S — CID 93147273

IUPAC1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)NC(C)C)n2C2CCCCC2)c1
InChIInChI=1S/C27H40N4O4S/c1-20(2)29-26(32)30(18-25-13-8-14-35-25)17-24-16-28-27(31(24)23-11-5-4-6-12-23)36(33,34)19-22-10-7-9-21(3)15-22/h7,9-10,15-16,20,23,25H,4-6,8,11-14,17-19H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyHVSHBOUJDKHYGD-VWLOTQADSA-N
MW516.71 g/mol
LogP4.77
Rot. Bonds9

About 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 93147273) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID93147273
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)NC(C)C)n2C2CCCCC2)c1
InChIInChI=1S/C27H40N4O4S/c1-20(2)29-26(32)30(18-25-13-8-14-35-25)17-24-16-28-27(31(24)23-11-5-4-6-12-23)36(33,34)19-22-10-7-9-21(3)15-22/h7,9-10,15-16,20,23,25H,4-6,8,11-14,17-19H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyHVSHBOUJDKHYGD-VWLOTQADSA-N
XLogP4.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147268
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93146662
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
CID 42824440
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146655
3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98237783
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362

Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 93147273) is 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea is Cc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)NC(C)C)n2C2CCCCC2)c1.
What is the InChIKey of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is HVSHBOUJDKHYGD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-20(2)29-26(32)30(18-25-13-8-14-35-25)17-24-16-28-27(31(24)23-11-5-4-6-12-23)36(33,34)19-22-10-7-9-21(3)15-22/h7,9-10,15-16,20,23,25H,4-6,8,11-14,17-19H2,1-3H3,(H,29,32)/t25-/m0/s1.
What are the key properties of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 516.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 93147273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).