2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C23H31N3O3S2 — CID 24986392

IUPAC2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CC(C)(C)c2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C23H31N3O3S2/c1-16-9-11-18(12-10-16)26(15-23(2,3)17-7-5-4-6-8-17)22(29)25-21-24-13-20(31-21)30-14-19(27)28/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyISUZMAUIZWXKSX-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.71
Rot. Bonds8

About 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 24986392) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID24986392
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Name2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CC(C)(C)c2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C23H31N3O3S2/c1-16-9-11-18(12-10-16)26(15-23(2,3)17-7-5-4-6-8-17)22(29)25-21-24-13-20(31-21)30-14-19(27)28/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyISUZMAUIZWXKSX-UHFFFAOYSA-N
XLogP5.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207
2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24987106
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
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-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87671752
2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 57481412
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
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-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 24987105

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 24986392) is 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC1CCC(N(CC(C)(C)c2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is ISUZMAUIZWXKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-16-9-11-18(12-10-16)26(15-23(2,3)17-7-5-4-6-8-17)22(29)25-21-24-13-20(31-21)30-14-19(27)28/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H,27,28)(H,24,25,29).
What are the key properties of 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 461.65 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 24986392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).