2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C24H33N3O4S2 — CID 24987105

IUPAC2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1
InChIInChI=1S/C24H33N3O4S2/c1-16-5-9-18(10-6-16)27(14-13-17-7-11-19(31-4)12-8-17)23(30)26-22-25-15-20(32-22)33-24(2,3)21(28)29/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H,28,29)(H,25,26,30)
InChIKeyFBGDNZFBCRAJMD-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.76
Rot. Bonds9

About 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 24987105) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID24987105
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1
InChIInChI=1S/C24H33N3O4S2/c1-16-5-9-18(10-6-16)27(14-13-17-7-11-19(31-4)12-8-17)23(30)26-22-25-15-20(32-22)33-24(2,3)21(28)29/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H,28,29)(H,25,26,30)
InChIKeyFBGDNZFBCRAJMD-UHFFFAOYSA-N
XLogP5.76
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 57481412
2-[[2-[[2-(2,4-difluorophenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 24989697
2-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 24990446
2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid
CID 87420449
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24987106
2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 163479849
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 88965496
CID 87420192
CID 87420192
2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25014429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 24987105) is 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is COc1ccc(CCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1.
What is the InChIKey of 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is FBGDNZFBCRAJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-16-5-9-18(10-6-16)27(14-13-17-7-11-19(31-4)12-8-17)23(30)26-22-25-15-20(32-22)33-24(2,3)21(28)29/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H,28,29)(H,25,26,30).
What are the key properties of 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 491.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 24987105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).