4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide

C15H23N3O2S — CID 75374869

IUPAC4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)Nc2ccc(C)s2)CC1
InChIInChI=1S/C15H23N3O2S/c1-3-5-14(19)17-8-4-9-18(11-10-17)15(20)16-13-7-6-12(2)21-13/h6-7H,3-5,8-11H2,1-2H3,(H,16,20)
InChIKeyFLZILKAFZVQAIC-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.92
Rot. Bonds3

About 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide

4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 75374869) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID75374869
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)Nc2ccc(C)s2)CC1
InChIInChI=1S/C15H23N3O2S/c1-3-5-14(19)17-8-4-9-18(11-10-17)15(20)16-13-7-6-12(2)21-13/h6-7H,3-5,8-11H2,1-2H3,(H,16,20)
InChIKeyFLZILKAFZVQAIC-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(azepane-1-carbonyl)thiophen-2-yl]acetamide
CID 41360326
1-N-(5-methylthiophen-2-yl)-1,4-diazepane-1,4-dicarboxamide
CID 71855098
4-[2-(methylamino)-2-oxoethyl]-N-(5-methylthiophen-2-yl)piperazine-1-carboxamide
CID 71862272
4-(2-cyclopentylacetyl)-N-(5-methylthiophen-2-yl)piperazine-1-carboxamide
CID 71989280
1-[(1-Acetylpiperidin-4-yl)methyl]-3-(5-methylthiophen-2-yl)urea
CID 75494396
1-(1-Ethyl-2-methylpiperidin-4-yl)-3-(5-methylthiophen-2-yl)urea
CID 132282899
1-Cyclohexyl-3-(5-methylthiophen-2-yl)-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]urea
CID 143074877
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101569
1-(2-Fluoroethyl)-3-(5-methylthiophen-2-yl)urea
CID 130636542
N-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pentanamide
CID 67666901
N-[5-(imidazolidin-4-ylmethyl)thiophen-2-yl]acetamide
CID 139705075
(E)-4-(dimethylamino)-N-[2-[(5-methylthiophen-2-yl)amino]-2-oxoethyl]but-2-enamide
CID 176112122

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide (CID 75374869) is 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide is CCCC(=O)N1CCCN(C(=O)Nc2ccc(C)s2)CC1.
What is the InChIKey of 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is FLZILKAFZVQAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-5-14(19)17-8-4-9-18(11-10-17)15(20)16-13-7-6-12(2)21-13/h6-7H,3-5,8-11H2,1-2H3,(H,16,20).
What are the key properties of 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-N-(5-methylthiophen-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75374869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).