2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C33H34N2O4S2 — CID 59983435

IUPAC2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H34N2O4S2/c1-33(2,32(37)38)41-27-19-13-24(14-20-27)31-35-28(29(40-31)23-11-17-26(39-3)18-12-23)30(36)34-25-15-9-22(10-16-25)21-7-5-4-6-8-21/h9-21H,4-8H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyBDWKPJQLMKTMKY-UHFFFAOYSA-N
MW586.78 g/mol
LogP8.74
Rot. Bonds9

About 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983435) has the molecular formula C33H34N2O4S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983435
Molecular FormulaC33H34N2O4S2
Molecular Weight586.78 g/mol
Exact Mass586.20
IUPAC Name2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H34N2O4S2/c1-33(2,32(37)38)41-27-19-13-24(14-20-27)31-35-28(29(40-31)23-11-17-26(39-3)18-12-23)30(36)34-25-15-9-22(10-16-25)21-7-5-4-6-8-21/h9-21H,4-8H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyBDWKPJQLMKTMKY-UHFFFAOYSA-N
XLogP8.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 142239313
2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
CID 59983592
N-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 89297465
N-(4-cyclohexylphenyl)-6-methoxynaphthalene-2-carboxamide;formic acid
CID 143736672
(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid
CID 57462449
5-amino-N-cyclohexyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 141145815
(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381
N-tert-butyl-5-(tert-butylamino)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 177473775
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98019165
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 91821841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983435) is 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BDWKPJQLMKTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4S2/c1-33(2,32(37)38)41-27-19-13-24(14-20-27)31-35-28(29(40-31)23-11-17-26(39-3)18-12-23)30(36)34-25-15-9-22(10-16-25)21-7-5-4-6-8-21/h9-21H,4-8H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 586.78 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).