2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid

C29H34N2O3S — CID 59520201

IUPAC2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
SMILESCC1CCC(Oc2ccc(-c3csc(N(Cc4ccccc4C(=O)O)C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C29H34N2O3S/c1-20-10-14-24(15-11-20)34-25-16-12-21(13-17-25)27-19-35-29(30-27)31(23-7-3-4-8-23)18-22-6-2-5-9-26(22)28(32)33/h2,5-6,9,12-13,16-17,19-20,23-24H,3-4,7-8,10-11,14-15,18H2,1H3,(H,32,33)
InChIKeyNSPZFHWBNCRXFD-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.41
Rot. Bonds8

About 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid

2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 59520201) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
PubChem CID59520201
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
SMILESCC1CCC(Oc2ccc(-c3csc(N(Cc4ccccc4C(=O)O)C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C29H34N2O3S/c1-20-10-14-24(15-11-20)34-25-16-12-21(13-17-25)27-19-35-29(30-27)31(23-7-3-4-8-23)18-22-6-2-5-9-26(22)28(32)33/h2,5-6,9,12-13,16-17,19-20,23-24H,3-4,7-8,10-11,14-15,18H2,1H3,(H,32,33)
InChIKeyNSPZFHWBNCRXFD-UHFFFAOYSA-N
XLogP7.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid (CID 59520201) is 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid is CC1CCC(Oc2ccc(-c3csc(N(Cc4ccccc4C(=O)O)C4CCCC4)n3)cc2)CC1.
What is the InChIKey of 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?
The InChIKey is NSPZFHWBNCRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-20-10-14-24(15-11-20)34-25-16-12-21(13-17-25)27-19-35-29(30-27)31(23-7-3-4-8-23)18-22-6-2-5-9-26(22)28(32)33/h2,5-6,9,12-13,16-17,19-20,23-24H,3-4,7-8,10-11,14-15,18H2,1H3,(H,32,33).
What are the key properties of 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid?
2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid has a molecular weight of 490.67 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 59520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).