2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C18H24F2N4OS — CID 48658437

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H24F2N4OS/c1-13-16(14(2)24(21-13)18(19)20)11-17(25)23-7-4-6-22(8-9-23)12-15-5-3-10-26-15/h3,5,10,18H,4,6-9,11-12H2,1-2H3
InChIKeyRSCPNFIWGVIAQG-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.23
Rot. Bonds5

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 48658437) has the molecular formula C18H24F2N4OS and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID48658437
Molecular FormulaC18H24F2N4OS
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H24F2N4OS/c1-13-16(14(2)24(21-13)18(19)20)11-17(25)23-7-4-6-22(8-9-23)12-15-5-3-10-26-15/h3,5,10,18H,4,6-9,11-12H2,1-2H3
InChIKeyRSCPNFIWGVIAQG-UHFFFAOYSA-N
XLogP3.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 48658437) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RSCPNFIWGVIAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4OS/c1-13-16(14(2)24(21-13)18(19)20)11-17(25)23-7-4-6-22(8-9-23)12-15-5-3-10-26-15/h3,5,10,18H,4,6-9,11-12H2,1-2H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 382.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 48658437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).