N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide

C18H20F2N4OS — CID 86858173

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(C)c1nc2ccccc2s1
InChIInChI=1S/C18H20F2N4OS/c1-10(17-22-14-6-4-5-7-15(14)26-17)9-21-16(25)8-13-11(2)23-24(12(13)3)18(19)20/h4-7,10,18H,8-9H2,1-3H3,(H,21,25)
InChIKeyRKJMYMKZKICMKB-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.97
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 86858173) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID86858173
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCC(C)c1nc2ccccc2s1
InChIInChI=1S/C18H20F2N4OS/c1-10(17-22-14-6-4-5-7-15(14)26-17)9-21-16(25)8-13-11(2)23-24(12(13)3)18(19)20/h4-7,10,18H,8-9H2,1-3H3,(H,21,25)
InChIKeyRKJMYMKZKICMKB-UHFFFAOYSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 94815907
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1H-quinolin-3-yl)acetamide
CID 86860574
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 49312578
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
N-[2-(benzenesulfonyl)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 48680946
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
CID 49312086
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 86858105
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24666957
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
CID 94375513
1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 86858173) is N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(C(F)F)c(C)c1CC(=O)NCC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is RKJMYMKZKICMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c1-10(17-22-14-6-4-5-7-15(14)26-17)9-21-16(25)8-13-11(2)23-24(12(13)3)18(19)20/h4-7,10,18H,8-9H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 378.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 86858173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).