N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

C19H14F2N4OS — CID 154850929

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccnn1C(F)F
InChIInChI=1S/C19H14F2N4OS/c20-19(21)25-15(9-10-22-25)18(26)23-13-7-5-12(6-8-13)11-17-24-14-3-1-2-4-16(14)27-17/h1-10,19H,11H2,(H,23,26)
InChIKeyNJMXBZAJXGNRKK-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.73
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 154850929) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID154850929
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccnn1C(F)F
InChIInChI=1S/C19H14F2N4OS/c20-19(21)25-15(9-10-22-25)18(26)23-13-7-5-12(6-8-13)11-17-24-14-3-1-2-4-16(14)27-17/h1-10,19H,11H2,(H,23,26)
InChIKeyNJMXBZAJXGNRKK-UHFFFAOYSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide
CID 30158230
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 112770529
2-(difluoromethyl)-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19506776
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
CID 25284529

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (CID 154850929) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccnn1C(F)F.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is NJMXBZAJXGNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c20-19(21)25-15(9-10-22-25)18(26)23-13-7-5-12(6-8-13)11-17-24-14-3-1-2-4-16(14)27-17/h1-10,19H,11H2,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 154850929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).