4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide

C13H25F2N3OS — CID 75437690

IUPAC4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide
SMILESCSCCC(C)NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C13H25F2N3OS/c1-11(4-9-20-2)16-13(19)18-6-3-5-17(7-8-18)10-12(14)15/h11-12H,3-10H2,1-2H3,(H,16,19)
InChIKeyWATWKCRPYHXZDF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.11
Rot. Bonds6

About 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 75437690) has the molecular formula C13H25F2N3OS and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID75437690
Molecular FormulaC13H25F2N3OS
Molecular Weight309.43 g/mol
Exact Mass309.17
IUPAC Name4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide
SMILESCSCCC(C)NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C13H25F2N3OS/c1-11(4-9-20-2)16-13(19)18-6-3-5-17(7-8-18)10-12(14)15/h11-12H,3-10H2,1-2H3,(H,16,19)
InChIKeyWATWKCRPYHXZDF-UHFFFAOYSA-N
XLogP2.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide (CID 75437690) is 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide is CSCCC(C)NC(=O)N1CCCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is WATWKCRPYHXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2N3OS/c1-11(4-9-20-2)16-13(19)18-6-3-5-17(7-8-18)10-12(14)15/h11-12H,3-10H2,1-2H3,(H,16,19).
What are the key properties of 4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.11, 6 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-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75437690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).