2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C17H25N3O4S — CID 118779145

IUPAC2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCc2nc(C(=O)O)cs2)C1(C)C
InChIInChI=1S/C17H25N3O4S/c1-16(2)10(13(21)18-4)5-7-17(16,3)15(24)19-8-6-12-20-11(9-25-12)14(22)23/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,24)(H,22,23)/t10-,17+/m1/s1
InChIKeyQQPFSNOPFLCJSS-QGHHPUGFSA-N
MW367.47 g/mol
LogP1.69
Rot. Bonds6

About 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118779145) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID118779145
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCc2nc(C(=O)O)cs2)C1(C)C
InChIInChI=1S/C17H25N3O4S/c1-16(2)10(13(21)18-4)5-7-17(16,3)15(24)19-8-6-12-20-11(9-25-12)14(22)23/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,24)(H,22,23)/t10-,17+/m1/s1
InChIKeyQQPFSNOPFLCJSS-QGHHPUGFSA-N
XLogP1.69
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 118779145) is 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CNC(=O)[C@H]1CC[C@@](C)(C(=O)NCCc2nc(C(=O)O)cs2)C1(C)C.
What is the InChIKey of 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QQPFSNOPFLCJSS-QGHHPUGFSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-16(2)10(13(21)18-4)5-7-17(16,3)15(24)19-8-6-12-20-11(9-25-12)14(22)23/h9-10H,5-8H2,1-4H3,(H,18,21)(H,19,24)(H,22,23)/t10-,17+/m1/s1.
What are the key properties of 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentanecarbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).