1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide

C12H19N3O3S — CID 71797998

IUPAC1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C12H19N3O3S/c13-11(17)8-1-4-15(5-2-8)12(18)9-7-19-6-3-10(16)14-9/h8-9H,1-7H2,(H2,13,17)(H,14,16)
InChIKeyDIZHSJMHEXXNRX-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.67
Rot. Bonds2

About 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide

1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide (PubChem CID 71797998) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide
PubChem CID71797998
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C12H19N3O3S/c13-11(17)8-1-4-15(5-2-8)12(18)9-7-19-6-3-10(16)14-9/h8-9H,1-7H2,(H2,13,17)(H,14,16)
InChIKeyDIZHSJMHEXXNRX-UHFFFAOYSA-N
XLogP-0.67
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 61174564
cyclo(L-leucyl-L-methionyl)
CID 14482358
3-methyl-4-(3-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383078
3-(Piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797995
3-(4-Cyclohexylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798088
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 163112287
3-methyl-4-(2-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383073
3-(3-Methylpiperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797996
N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798068
N-cyclohexylmethyl-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986444
(R)-3-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1,4-thiazepan-5-one
CID 95986483
5-s-Butyl-6-oxo-thiomorpholine-3-carboxylic acid t-butylamide
CID 59159411

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide (CID 71797998) is 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)C2CSCCC(=O)N2)CC1.
What is the InChIKey of 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is DIZHSJMHEXXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c13-11(17)8-1-4-15(5-2-8)12(18)9-7-19-6-3-10(16)14-9/h8-9H,1-7H2,(H2,13,17)(H,14,16).
What are the key properties of 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide?
1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 285.37 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1,4-thiazepane-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 71797998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).