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

C13H20N2OS2 — CID 90633001

IUPACN-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCC(C)NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C13H20N2OS2/c1-10(2)14-13(16)15-6-5-12(18-9-7-15)11-4-3-8-17-11/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,14,16)
InChIKeySNBFMUAVTUSTTM-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.35
Rot. Bonds2

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

N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (PubChem CID 90633001) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
PubChem CID90633001
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC NameN-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCC(C)NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C13H20N2OS2/c1-10(2)14-13(16)15-6-5-12(18-9-7-15)11-4-3-8-17-11/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,14,16)
InChIKeySNBFMUAVTUSTTM-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632987
N-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]benzamide
CID 90632575
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632808
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxamide
CID 110822347
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (CID 90633001) is N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is CC(C)NC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The InChIKey is SNBFMUAVTUSTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-10(2)14-13(16)15-6-5-12(18-9-7-15)11-4-3-8-17-11/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,14,16).
What are the key properties of N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide has a molecular weight of 284.45 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90633001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).