N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C12H18F2N4O3S — CID 146076168

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O
InChIInChI=1S/C12H18F2N4O3S/c1-9-2-3-17(4-5-22(9,20)21)12(19)16-10-6-15-18(7-10)8-11(13)14/h6-7,9,11H,2-5,8H2,1H3,(H,16,19)
InChIKeyHFDMYGBHRHTUAN-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.19
Rot. Bonds3

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 146076168) has the molecular formula C12H18F2N4O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID146076168
Molecular FormulaC12H18F2N4O3S
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O
InChIInChI=1S/C12H18F2N4O3S/c1-9-2-3-17(4-5-22(9,20)21)12(19)16-10-6-15-18(7-10)8-11(13)14/h6-7,9,11H,2-5,8H2,1H3,(H,16,19)
InChIKeyHFDMYGBHRHTUAN-UHFFFAOYSA-N
XLogP1.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 146076168) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is HFDMYGBHRHTUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3S/c1-9-2-3-17(4-5-22(9,20)21)12(19)16-10-6-15-18(7-10)8-11(13)14/h6-7,9,11H,2-5,8H2,1H3,(H,16,19).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-7-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 146076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).