N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C19H22N4O3S — CID 51525671

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccn(C)n3)nc12
InChIInChI=1S/C19H22N4O3S/c1-3-25-15-7-4-8-16-17(15)20-19(27-16)23(12-13-6-5-11-26-13)18(24)14-9-10-22(2)21-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeyRPJCIKZTYAIKEM-ZDUSSCGKSA-N
MW386.48 g/mol
LogP3.25
Rot. Bonds6

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 51525671) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID51525671
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccn(C)n3)nc12
InChIInChI=1S/C19H22N4O3S/c1-3-25-15-7-4-8-16-17(15)20-19(27-16)23(12-13-6-5-11-26-13)18(24)14-9-10-22(2)21-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeyRPJCIKZTYAIKEM-ZDUSSCGKSA-N
XLogP3.25
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 51525671) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccn(C)n3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is RPJCIKZTYAIKEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-25-15-7-4-8-16-17(15)20-19(27-16)23(12-13-6-5-11-26-13)18(24)14-9-10-22(2)21-14/h4,7-10,13H,3,5-6,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 51525671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).