(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide

C18H19ClN4O2S — CID 128998179

IUPAC(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1c([C@H]2OCC[C@@H]2C(=O)NCc2nc3cc(Cl)ccc3s2)cnn1C
InChIInChI=1S/C18H19ClN4O2S/c1-10-13(8-21-23(10)2)17-12(5-6-25-17)18(24)20-9-16-22-14-7-11(19)3-4-15(14)26-16/h3-4,7-8,12,17H,5-6,9H2,1-2H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyGLFDTOWGZBILIV-SJCJKPOMSA-N
MW390.90 g/mol
LogP3.39
Rot. Bonds4

About (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128998179) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128998179
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1c([C@H]2OCC[C@@H]2C(=O)NCc2nc3cc(Cl)ccc3s2)cnn1C
InChIInChI=1S/C18H19ClN4O2S/c1-10-13(8-21-23(10)2)17-12(5-6-25-17)18(24)20-9-16-22-14-7-11(19)3-4-15(14)26-16/h3-4,7-8,12,17H,5-6,9H2,1-2H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyGLFDTOWGZBILIV-SJCJKPOMSA-N
XLogP3.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-3-carboxamide
CID 128995898
(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966483
(2S,3S)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966683
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)oxolane-3-carboxamide
CID 128973434
9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987560
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(1R)-1-thiophen-2-ylethyl]oxolane-3-carboxamide
CID 129473071
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]oxolane-3-carboxamide
CID 128970496
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]oxolane-3-carboxamide
CID 129473378
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]oxolane-3-carboxamide
CID 129472390
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
(2S,3S)-N-(5-cyano-2-pyridinyl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 129003975
(2R,3R)-2-(2-methylpyrazol-3-yl)-N-[(5-methyl-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 128966406

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide (CID 128998179) is (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide is Cc1c([C@H]2OCC[C@@H]2C(=O)NCc2nc3cc(Cl)ccc3s2)cnn1C.
What is the InChIKey of (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is GLFDTOWGZBILIV-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-10-13(8-21-23(10)2)17-12(5-6-25-17)18(24)20-9-16-22-14-7-11(19)3-4-15(14)26-16/h3-4,7-8,12,17H,5-6,9H2,1-2H3,(H,20,24)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 390.90 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128998179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).