1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea

C30H34N4O3S — CID 46112592

IUPAC1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2cccn2Cc2csc(-c3ccc(OC)cc3)n2)C2CCCCC2)cc1
InChIInChI=1S/C30H34N4O3S/c1-36-27-14-10-22(11-15-27)29-31-24(21-38-29)19-33-18-6-9-26(33)20-34(25-7-4-3-5-8-25)30(35)32-23-12-16-28(37-2)17-13-23/h6,9-18,21,25H,3-5,7-8,19-20H2,1-2H3,(H,32,35)
InChIKeyCGDHMSHONGYISD-UHFFFAOYSA-N
MW530.69 g/mol
LogP7.04
Rot. Bonds9

About 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea

1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 46112592) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID46112592
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2cccn2Cc2csc(-c3ccc(OC)cc3)n2)C2CCCCC2)cc1
InChIInChI=1S/C30H34N4O3S/c1-36-27-14-10-22(11-15-27)29-31-24(21-38-29)19-33-18-6-9-26(33)20-34(25-7-4-3-5-8-25)30(35)32-23-12-16-28(37-2)17-13-23/h6,9-18,21,25H,3-5,7-8,19-20H2,1-2H3,(H,32,35)
InChIKeyCGDHMSHONGYISD-UHFFFAOYSA-N
XLogP7.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3996295
N-benzyl-N-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]-4-nitrobenzamide
CID 42882662
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 4034399
N-cyclohexyl-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17414302
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057219
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8785558
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea (CID 46112592) is 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea is COc1ccc(NC(=O)N(Cc2cccn2Cc2csc(-c3ccc(OC)cc3)n2)C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is CGDHMSHONGYISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-36-27-14-10-22(11-15-27)29-31-24(21-38-29)19-33-18-6-9-26(33)20-34(25-7-4-3-5-8-25)30(35)32-23-12-16-28(37-2)17-13-23/h6,9-18,21,25H,3-5,7-8,19-20H2,1-2H3,(H,32,35).
What are the key properties of 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea?
1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 530.69 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methoxyphenyl)-1-[[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 46112592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).