N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C20H19N5O2S — CID 16812733

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(C)nn3C)nc12
InChIInChI=1S/C20H19N5O2S/c1-13-10-15(24(2)23-13)19(26)25(12-14-6-5-9-21-11-14)20-22-18-16(27-3)7-4-8-17(18)28-20/h4-11H,12H2,1-3H3
InChIKeyKKROAMXIIQCPRV-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.59
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 16812733) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID16812733
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(C)nn3C)nc12
InChIInChI=1S/C20H19N5O2S/c1-13-10-15(24(2)23-13)19(26)25(12-14-6-5-9-21-11-14)20-22-18-16(27-3)7-4-8-17(18)28-20/h4-11H,12H2,1-3H3
InChIKeyKKROAMXIIQCPRV-UHFFFAOYSA-N
XLogP3.59
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 16812733) is N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(C)nn3C)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is KKROAMXIIQCPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-10-15(24(2)23-13)19(26)25(12-14-6-5-9-21-11-14)20-22-18-16(27-3)7-4-8-17(18)28-20/h4-11H,12H2,1-3H3.
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.59, 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-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 16812733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).