3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid

C21H24Cl2N2O4S — CID 67209412

IUPAC3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(CCO)c1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C21H24Cl2N2O4S/c22-15-5-6-17(23)16(11-15)18-12-30-21(24-18)25(7-8-26)20(29)14(10-19(27)28)9-13-3-1-2-4-13/h5-6,11-14,26H,1-4,7-10H2,(H,27,28)
InChIKeyZNHMGNLKDWOSQF-UHFFFAOYSA-N
MW471.41 g/mol
LogP5.11
Rot. Bonds9

About 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid

3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 67209412) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid
PubChem CID67209412
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Name3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(CCO)c1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C21H24Cl2N2O4S/c22-15-5-6-17(23)16(11-15)18-12-30-21(24-18)25(7-8-26)20(29)14(10-19(27)28)9-13-3-1-2-4-13/h5-6,11-14,26H,1-4,7-10H2,(H,27,28)
InChIKeyZNHMGNLKDWOSQF-UHFFFAOYSA-N
XLogP5.11
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53302678
(3R)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[[(3S,5R)-3,5-dimethyloxan-4-yl]methyl]-4-oxobutanoic acid
CID 53302909
4-[[4-[5-chloro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67393018
4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67210391
(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 53302792
4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67209589
(3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67392291
(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67209893
4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67392896
3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210570
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210019
3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392300

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 67209412) is 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid is O=C(O)CC(CC1CCCC1)C(=O)N(CCO)c1nc(-c2cc(Cl)ccc2Cl)cs1.
What is the InChIKey of 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid?
The InChIKey is ZNHMGNLKDWOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c22-15-5-6-17(23)16(11-15)18-12-30-21(24-18)25(7-8-26)20(29)14(10-19(27)28)9-13-3-1-2-4-13/h5-6,11-14,26H,1-4,7-10H2,(H,27,28).
What are the key properties of 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid?
3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 471.41 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-(2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).