4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide

C15H24F2N4OS — CID 84592989

IUPAC4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCc1cnc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1
InChIInChI=1S/C15H24F2N4OS/c1-3-12-9-18-14(23-12)11(2)19-15(22)21-6-4-5-20(7-8-21)10-13(16)17/h9,11,13H,3-8,10H2,1-2H3,(H,19,22)
InChIKeyJOVNOCWCWVLWSQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.75
Rot. Bonds5

About 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 84592989) has the molecular formula C15H24F2N4OS and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID84592989
Molecular FormulaC15H24F2N4OS
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCc1cnc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1
InChIInChI=1S/C15H24F2N4OS/c1-3-12-9-18-14(23-12)11(2)19-15(22)21-6-4-5-20(7-8-21)10-13(16)17/h9,11,13H,3-8,10H2,1-2H3,(H,19,22)
InChIKeyJOVNOCWCWVLWSQ-UHFFFAOYSA-N
XLogP2.75
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 84592989) is 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide is CCc1cnc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JOVNOCWCWVLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4OS/c1-3-12-9-18-14(23-12)11(2)19-15(22)21-6-4-5-20(7-8-21)10-13(16)17/h9,11,13H,3-8,10H2,1-2H3,(H,19,22).
What are the key properties of 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 84592989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).