3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid

C29H33ClN2O5S — CID 142176245

IUPAC3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC1CCCC1
InChIInChI=1S/C29H33ClN2O5S/c1-17(2)36-25(29(34)35)15-19-12-13-24(37-21-8-4-5-9-21)20(14-19)16-31-27(33)26-18(3)32-28(38-26)22-10-6-7-11-23(22)30/h6-7,10-14,17,21,25H,4-5,8-9,15-16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeySUSAUABIBSLCIU-UHFFFAOYSA-N
MW557.11 g/mol
LogP6.44
Rot. Bonds11

About 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142176245) has the molecular formula C29H33ClN2O5S and a molecular weight of 557.11 g/mol. Its IUPAC name is 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142176245
Molecular FormulaC29H33ClN2O5S
Molecular Weight557.11 g/mol
Exact Mass556.18
IUPAC Name3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC1CCCC1
InChIInChI=1S/C29H33ClN2O5S/c1-17(2)36-25(29(34)35)15-19-12-13-24(37-21-8-4-5-9-21)20(14-19)16-31-27(33)26-18(3)32-28(38-26)22-10-6-7-11-23(22)30/h6-7,10-14,17,21,25H,4-5,8-9,15-16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeySUSAUABIBSLCIU-UHFFFAOYSA-N
XLogP6.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.11
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
2-(2-chlorophenyl)-N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084095
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 89092829
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
2-benzyl-N-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084159
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 22494201
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid (CID 142176245) is 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid is Cc1nc(-c2ccccc2Cl)sc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC1CCCC1.
What is the InChIKey of 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is SUSAUABIBSLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5S/c1-17(2)36-25(29(34)35)15-19-12-13-24(37-21-8-4-5-9-21)20(14-19)16-31-27(33)26-18(3)32-28(38-26)22-10-6-7-11-23(22)30/h6-7,10-14,17,21,25H,4-5,8-9,15-16H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 557.11 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142176245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).