(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide

C21H23FN4O2S — CID 128966162

IUPAC(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCCc1nc(CCNC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H23FN4O2S/c1-2-19-25-15(13-29-19)7-10-23-21(27)17-9-12-28-20(17)18-8-11-24-26(18)16-5-3-14(22)4-6-16/h3-6,8,11,13,17,20H,2,7,9-10,12H2,1H3,(H,23,27)/t17-,20-/m0/s1
InChIKeyDXSXVZDGCFIKBM-PXNSSMCTSA-N
MW414.51 g/mol
LogP3.47
Rot. Bonds7

About (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide

(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide (PubChem CID 128966162) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide
PubChem CID128966162
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCCc1nc(CCNC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H23FN4O2S/c1-2-19-25-15(13-29-19)7-10-23-21(27)17-9-12-28-20(17)18-8-11-24-26(18)16-5-3-14(22)4-6-16/h3-6,8,11,13,17,20H,2,7,9-10,12H2,1H3,(H,23,27)/t17-,20-/m0/s1
InChIKeyDXSXVZDGCFIKBM-PXNSSMCTSA-N
XLogP3.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide (CID 128966162) is (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide is CCc1nc(CCNC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)cs1.
What is the InChIKey of (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The InChIKey is DXSXVZDGCFIKBM-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-2-19-25-15(13-29-19)7-10-23-21(27)17-9-12-28-20(17)18-8-11-24-26(18)16-5-3-14(22)4-6-16/h3-6,8,11,13,17,20H,2,7,9-10,12H2,1H3,(H,23,27)/t17-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide?
(2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)pyrazol-3-yl]oxolane-3-carboxamide is sourced from PubChem (CID 128966162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).