1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one

C10H19N3O2S — CID 76981850

IUPAC1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
SMILESCSCCC(N)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-16-7-3-8(11)10(15)13-5-2-9(14)12-4-6-13/h8H,2-7,11H2,1H3,(H,12,14)
InChIKeyCRGOUHZZWNFIGS-UHFFFAOYSA-N
MW245.35 g/mol
LogP-0.58
Rot. Bonds4

About 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one

1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one (PubChem CID 76981850) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
PubChem CID76981850
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
SMILESCSCCC(N)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-16-7-3-8(11)10(15)13-5-2-9(14)12-4-6-13/h8H,2-7,11H2,1H3,(H,12,14)
InChIKeyCRGOUHZZWNFIGS-UHFFFAOYSA-N
XLogP-0.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 64894985
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 104908462
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 55218249
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 63605877
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
CID 63003245
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
4-[(2S)-2-aminobutanoyl]piperazin-2-one
CID 79025324
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
4-(2-aminohexanoyl)piperazin-2-one
CID 60853843
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one (CID 76981850) is 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one is CSCCC(N)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one?
The InChIKey is CRGOUHZZWNFIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-16-7-3-8(11)10(15)13-5-2-9(14)12-4-6-13/h8H,2-7,11H2,1H3,(H,12,14).
What are the key properties of 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one?
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one has a molecular weight of 245.35 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 76981850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).