cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate

C25H27ClN2O4S2 — CID 24803157

IUPACcyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate
SMILESCc1nc(N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H27ClN2O4S2/c1-16-23(18-12-13-20(26)22(15-18)34(2,30)31)33-25(27-16)28-21(14-17-8-4-3-5-9-17)24(29)32-19-10-6-7-11-19/h3-5,8-9,12-13,15,19,21H,6-7,10-11,14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyDJDKBMLOLNKDSC-NRFANRHFSA-N
MW519.09 g/mol
LogP5.68
Rot. Bonds8

About cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate

cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate (PubChem CID 24803157) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate
PubChem CID24803157
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Namecyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate
SMILESCc1nc(N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H27ClN2O4S2/c1-16-23(18-12-13-20(26)22(15-18)34(2,30)31)33-25(27-16)28-21(14-17-8-4-3-5-9-17)24(29)32-19-10-6-7-11-19/h3-5,8-9,12-13,15,19,21H,6-7,10-11,14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyDJDKBMLOLNKDSC-NRFANRHFSA-N
XLogP5.68
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate?
The IUPAC name of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate (CID 24803157) is cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate is Cc1nc(N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate?
The InChIKey is DJDKBMLOLNKDSC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-16-23(18-12-13-20(26)22(15-18)34(2,30)31)33-25(27-16)28-21(14-17-8-4-3-5-9-17)24(29)32-19-10-6-7-11-19/h3-5,8-9,12-13,15,19,21H,6-7,10-11,14H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate?
cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate has a molecular weight of 519.09 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24803157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).