N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C18H13F2N5OS — CID 25284749

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)n1
InChIInChI=1S/C18H13F2N5OS/c1-24-6-4-14(23-24)17(26)25(10-11-3-2-5-21-9-11)18-22-16-13(20)7-12(19)8-15(16)27-18/h2-9H,10H2,1H3
InChIKeyCTHQFKIIOWINBK-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.55
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 25284749) has the molecular formula C18H13F2N5OS and a molecular weight of 385.40 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID25284749
Molecular FormulaC18H13F2N5OS
Molecular Weight385.40 g/mol
Exact Mass385.08
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)n1
InChIInChI=1S/C18H13F2N5OS/c1-24-6-4-14(23-24)17(26)25(10-11-3-2-5-21-9-11)18-22-16-13(20)7-12(19)8-15(16)27-18/h2-9H,10H2,1H3
InChIKeyCTHQFKIIOWINBK-UHFFFAOYSA-N
XLogP3.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 25284749) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is Cn1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)n1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is CTHQFKIIOWINBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS/c1-24-6-4-14(23-24)17(26)25(10-11-3-2-5-21-9-11)18-22-16-13(20)7-12(19)8-15(16)27-18/h2-9H,10H2,1H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 25284749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).