[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid

C33H41N3O5S — CID 135330463

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
SMILESCOc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(NC(=O)O)CC3)c2)s1
InChIInChI=1S/C33H41N3O5S/c1-21-17-25(13-16-29(21)40-2)23-9-7-22(8-10-23)20-36(31(37)24-11-14-27(15-12-24)35-32(38)39)28-6-4-5-26(18-28)30-19-34-33(41-3)42-30/h4-6,13,16-19,22-24,27,35H,7-12,14-15,20H2,1-3H3,(H,38,39)
InChIKeyHFKFAXVFMHPIEV-UHFFFAOYSA-N
MW591.77 g/mol
LogP7.27
Rot. Bonds9

About [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid (PubChem CID 135330463) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
PubChem CID135330463
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
SMILESCOc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(NC(=O)O)CC3)c2)s1
InChIInChI=1S/C33H41N3O5S/c1-21-17-25(13-16-29(21)40-2)23-9-7-22(8-10-23)20-36(31(37)24-11-14-27(15-12-24)35-32(38)39)28-6-4-5-26(18-28)30-19-34-33(41-3)42-30/h4-6,13,16-19,22-24,27,35H,7-12,14-15,20H2,1-3H3,(H,38,39)
InChIKeyHFKFAXVFMHPIEV-UHFFFAOYSA-N
XLogP7.27
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid (CID 135330463) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid is COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(NC(=O)O)CC3)c2)s1.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The InChIKey is HFKFAXVFMHPIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-21-17-25(13-16-29(21)40-2)23-9-7-22(8-10-23)20-36(31(37)24-11-14-27(15-12-24)35-32(38)39)28-6-4-5-26(18-28)30-19-34-33(41-3)42-30/h4-6,13,16-19,22-24,27,35H,7-12,14-15,20H2,1-3H3,(H,38,39).
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid has a molecular weight of 591.77 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 135330463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).