N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide

C15H14F2N4OS2 — CID 3803307

IUPACN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3nc(SCC(F)F)sc3c2)nn1C
InChIInChI=1S/C15H14F2N4OS2/c1-8-5-11(20-21(8)2)14(22)18-9-3-4-10-12(6-9)24-15(19-10)23-7-13(16)17/h3-6,13H,7H2,1-2H3,(H,18,22)
InChIKeyAFSXDRDZNKAERL-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide

N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 3803307) has the molecular formula C15H14F2N4OS2 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID3803307
Molecular FormulaC15H14F2N4OS2
Molecular Weight368.43 g/mol
Exact Mass368.06
IUPAC NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3nc(SCC(F)F)sc3c2)nn1C
InChIInChI=1S/C15H14F2N4OS2/c1-8-5-11(20-21(8)2)14(22)18-9-3-4-10-12(6-9)24-15(19-10)23-7-13(16)17/h3-6,13H,7H2,1-2H3,(H,18,22)
InChIKeyAFSXDRDZNKAERL-UHFFFAOYSA-N
XLogP3.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3861452
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 4684578
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3789793
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
N-(3-hydroxy-4-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 113290195
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 3803307) is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3nc(SCC(F)F)sc3c2)nn1C.
What is the InChIKey of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is AFSXDRDZNKAERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4OS2/c1-8-5-11(20-21(8)2)14(22)18-9-3-4-10-12(6-9)24-15(19-10)23-7-13(16)17/h3-6,13H,7H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide?
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 3803307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).