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

C22H29ClN2O4S2 — CID 24804795

IUPACcyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
SMILESCc1nc(N[C@@H](CC(C)C)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O4S2/c1-13(2)11-18(21(26)29-16-7-5-6-8-16)25-22-24-14(3)20(30-22)15-9-10-17(23)19(12-15)31(4,27)28/h9-10,12-13,16,18H,5-8,11H2,1-4H3,(H,24,25)/t18-/m0/s1
InChIKeyVHATUNMYDUCDFM-SFHVURJKSA-N
MW485.07 g/mol
LogP5.49
Rot. Bonds8

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

cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate (PubChem CID 24804795) has the molecular formula C22H29ClN2O4S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
PubChem CID24804795
Molecular FormulaC22H29ClN2O4S2
Molecular Weight485.07 g/mol
Exact Mass484.13
IUPAC Namecyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
SMILESCc1nc(N[C@@H](CC(C)C)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H29ClN2O4S2/c1-13(2)11-18(21(26)29-16-7-5-6-8-16)25-22-24-14(3)20(30-22)15-9-10-17(23)19(12-15)31(4,27)28/h9-10,12-13,16,18H,5-8,11H2,1-4H3,(H,24,25)/t18-/m0/s1
InChIKeyVHATUNMYDUCDFM-SFHVURJKSA-N
XLogP5.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.49
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]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate (CID 24804795) is cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate is Cc1nc(N[C@@H](CC(C)C)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]-4-methylpentanoate?
The InChIKey is VHATUNMYDUCDFM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN2O4S2/c1-13(2)11-18(21(26)29-16-7-5-6-8-16)25-22-24-14(3)20(30-22)15-9-10-17(23)19(12-15)31(4,27)28/h9-10,12-13,16,18H,5-8,11H2,1-4H3,(H,24,25)/t18-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate?
cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate has a molecular weight of 485.07 g/mol, XLogP of 5.49, 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]-4-methylpentanoate is sourced from PubChem (CID 24804795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).