4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide

C15H27F2N3OS — CID 75437691

IUPAC4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
SMILESCCSC1CCC(NC(=O)N2CCCN(CC(F)F)CC2)C1
InChIInChI=1S/C15H27F2N3OS/c1-2-22-13-5-4-12(10-13)18-15(21)20-7-3-6-19(8-9-20)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21)
InChIKeyCRWWXCVWPIXZEE-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.64
Rot. Bonds5

About 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide (PubChem CID 75437691) has the molecular formula C15H27F2N3OS and a molecular weight of 335.46 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
PubChem CID75437691
Molecular FormulaC15H27F2N3OS
Molecular Weight335.46 g/mol
Exact Mass335.18
IUPAC Name4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
SMILESCCSC1CCC(NC(=O)N2CCCN(CC(F)F)CC2)C1
InChIInChI=1S/C15H27F2N3OS/c1-2-22-13-5-4-12(10-13)18-15(21)20-7-3-6-19(8-9-20)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21)
InChIKeyCRWWXCVWPIXZEE-UHFFFAOYSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]piperazine-1-carboxamide
CID 95969263
N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 95969206
N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 97334268
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 98773175
2-[(3-ethylsulfanylcyclopentyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103711399
2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 114548966
cis-(1R,3S)-3-[(4-ethylpiperazine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114173620
2-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757
2-cyano-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103713466
N-(3-ethylsulfanylcyclopentyl)-4-fluorobenzamide
CID 113245262
N-[(1S,3R)-3-methylsulfanylcyclopentyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxamide
CID 99849119

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide (CID 75437691) is 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide is CCSC1CCC(NC(=O)N2CCCN(CC(F)F)CC2)C1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide?
The InChIKey is CRWWXCVWPIXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3OS/c1-2-22-13-5-4-12(10-13)18-15(21)20-7-3-6-19(8-9-20)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21).
What are the key properties of 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide has a molecular weight of 335.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75437691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).