N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

C14H22N2OS2 — CID 90633015

IUPACN,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCCN(CC)C(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-3-15(4-2)14(17)16-8-7-13(19-11-9-16)12-6-5-10-18-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3
InChIKeyOUQLJHLZPJTQQA-UHFFFAOYSA-N
MW298.48 g/mol
LogP3.69
Rot. Bonds3

About N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (PubChem CID 90633015) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
PubChem CID90633015
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC NameN,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCCN(CC)C(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-3-15(4-2)14(17)16-8-7-13(19-11-9-16)12-6-5-10-18-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3
InChIKeyOUQLJHLZPJTQQA-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632808
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632987
N,N-diethyl-4-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxamide
CID 108561438
N-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]benzamide
CID 90632575
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 90632921
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632904

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (CID 90633015) is N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is CCN(CC)C(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The InChIKey is OUQLJHLZPJTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-3-15(4-2)14(17)16-8-7-13(19-11-9-16)12-6-5-10-18-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3.
What are the key properties of N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide has a molecular weight of 298.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90633015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).