N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C19H22N4O3S — CID 40966618

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3cc(C)nn3C)nc12
InChIInChI=1S/C19H22N4O3S/c1-12-10-14(22(2)21-12)18(24)23(11-13-6-5-9-26-13)19-20-17-15(25-3)7-4-8-16(17)27-19/h4,7-8,10,13H,5-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyBKKCZOCKYGOIKA-ZDUSSCGKSA-N
MW386.48 g/mol
LogP3.17
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 40966618) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID40966618
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3cc(C)nn3C)nc12
InChIInChI=1S/C19H22N4O3S/c1-12-10-14(22(2)21-12)18(24)23(11-13-6-5-9-26-13)19-20-17-15(25-3)7-4-8-16(17)27-19/h4,7-8,10,13H,5-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyBKKCZOCKYGOIKA-ZDUSSCGKSA-N
XLogP3.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 40966634
2-(2,5-dimethylphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989690
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 51525671
2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938823
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 51525672
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879677
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589915
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925209

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 40966618) is N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is COc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3cc(C)nn3C)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is BKKCZOCKYGOIKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-10-14(22(2)21-12)18(24)23(11-13-6-5-9-26-13)19-20-17-15(25-3)7-4-8-16(17)27-19/h4,7-8,10,13H,5-6,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 40966618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).