N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide

C14H22F2N4OS — CID 71978905

IUPACN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C14H22F2N4OS/c1-2-22-11-5-3-4-7-19(9-11)14(21)17-13-6-8-20(18-13)10-12(15)16/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,18,21)
InChIKeyQYAORXFJEWVELO-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.29
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide

N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide (PubChem CID 71978905) has the molecular formula C14H22F2N4OS and a molecular weight of 332.42 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide
PubChem CID71978905
Molecular FormulaC14H22F2N4OS
Molecular Weight332.42 g/mol
Exact Mass332.15
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C14H22F2N4OS/c1-2-22-11-5-3-4-7-19(9-11)14(21)17-13-6-8-20(18-13)10-12(15)16/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,18,21)
InChIKeyQYAORXFJEWVELO-UHFFFAOYSA-N
XLogP3.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide (CID 71978905) is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide is CCSC1CCCCN(C(=O)Nc2ccn(CC(F)F)n2)C1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide?
The InChIKey is QYAORXFJEWVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4OS/c1-2-22-11-5-3-4-7-19(9-11)14(21)17-13-6-8-20(18-13)10-12(15)16/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,17,18,21).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide?
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide has a molecular weight of 332.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-ethylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 71978905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).