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

C15H23F2N3OS — CID 75437659

IUPAC4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1
InChIInChI=1S/C15H23F2N3OS/c1-11-4-5-13(22-11)12(2)18-15(21)20-7-3-6-19(8-9-20)10-14(16)17/h4-5,12,14H,3,6-10H2,1-2H3,(H,18,21)
InChIKeyRWYZVAHOKHIBKO-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.10
Rot. Bonds4

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

4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 75437659) has the molecular formula C15H23F2N3OS and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID75437659
Molecular FormulaC15H23F2N3OS
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1
InChIInChI=1S/C15H23F2N3OS/c1-11-4-5-13(22-11)12(2)18-15(21)20-7-3-6-19(8-9-20)10-14(16)17/h4-5,12,14H,3,6-10H2,1-2H3,(H,18,21)
InChIKeyRWYZVAHOKHIBKO-UHFFFAOYSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.10
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-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 75437659) is 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide is Cc1ccc(C(C)NC(=O)N2CCCN(CC(F)F)CC2)s1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is RWYZVAHOKHIBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3OS/c1-11-4-5-13(22-11)12(2)18-15(21)20-7-3-6-19(8-9-20)10-14(16)17/h4-5,12,14H,3,6-10H2,1-2H3,(H,18,21).
What are the key properties of 4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 331.43 g/mol, XLogP of 3.10, 4 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-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75437659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).