2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid

C23H31N3O5S2 — CID 87420449

IUPAC2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid
SMILESCC1CCC(N(CCc2ccc(C(C)O)cc2)C(=O)Nc2ncc(S(=O)CC(=O)O)s2)CC1
InChIInChI=1S/C23H31N3O5S2/c1-15-3-9-19(10-4-15)26(12-11-17-5-7-18(8-6-17)16(2)27)23(30)25-22-24-13-21(32-22)33(31)14-20(28)29/h5-8,13,15-16,19,27H,3-4,9-12,14H2,1-2H3,(H,28,29)(H,24,25,30)
InChIKeyPYBYTVBYRYCLQA-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.04
Rot. Bonds9

About 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid

2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid (PubChem CID 87420449) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid
PubChem CID87420449
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid
SMILESCC1CCC(N(CCc2ccc(C(C)O)cc2)C(=O)Nc2ncc(S(=O)CC(=O)O)s2)CC1
InChIInChI=1S/C23H31N3O5S2/c1-15-3-9-19(10-4-15)26(12-11-17-5-7-18(8-6-17)16(2)27)23(30)25-22-24-13-21(32-22)33(31)14-20(28)29/h5-8,13,15-16,19,27H,3-4,9-12,14H2,1-2H3,(H,28,29)(H,24,25,30)
InChIKeyPYBYTVBYRYCLQA-UHFFFAOYSA-N
XLogP4.04
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 24987105
2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 57481412
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24987106
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-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 163479849
1-cyclopropyl-3-[4-(1-hydroxyethyl)phenyl]-1-(2-methoxyethyl)urea
CID 61455441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid?
The IUPAC name of 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid (CID 87420449) is 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid?
The canonical SMILES for 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid is CC1CCC(N(CCc2ccc(C(C)O)cc2)C(=O)Nc2ncc(S(=O)CC(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid?
The InChIKey is PYBYTVBYRYCLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-15-3-9-19(10-4-15)26(12-11-17-5-7-18(8-6-17)16(2)27)23(30)25-22-24-13-21(32-22)33(31)14-20(28)29/h5-8,13,15-16,19,27H,3-4,9-12,14H2,1-2H3,(H,28,29)(H,24,25,30).
What are the key properties of 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid?
2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid has a molecular weight of 493.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[4-(1-hydroxyethyl)phenyl]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfinyl]acetic acid is sourced from PubChem (CID 87420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).