N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

C18H22N2O2S2 — CID 90632987

IUPACN-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C18H22N2O2S2/c1-2-22-15-7-4-3-6-14(15)19-18(21)20-10-9-17(24-13-11-20)16-8-5-12-23-16/h3-8,12,17H,2,9-11,13H2,1H3,(H,19,21)
InChIKeyPKUDYNPKSYWEKA-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.86
Rot. Bonds4

About N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide

N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (PubChem CID 90632987) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
PubChem CID90632987
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C18H22N2O2S2/c1-2-22-15-7-4-3-6-14(15)19-18(21)20-10-9-17(24-13-11-20)16-8-5-12-23-16/h3-8,12,17H,2,9-11,13H2,1H3,(H,19,21)
InChIKeyPKUDYNPKSYWEKA-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxyphenyl)-4-thiophen-2-ylpiperidine-1-carboxamide
CID 90522272
(2R)-N-(2-ethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503136
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
N-(2-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
CID 108988617
N-(2-ethoxyphenyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91916489
N-(2-ethoxyphenyl)-1-oxa-4-thia-8-azaspiro[4.5]decane-8-carboxamide
CID 90510786

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide (CID 90632987) is N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is CCOc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
The InChIKey is PKUDYNPKSYWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-2-22-15-7-4-3-6-14(15)19-18(21)20-10-9-17(24-13-11-20)16-8-5-12-23-16/h3-8,12,17H,2,9-11,13H2,1H3,(H,19,21).
What are the key properties of N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide?
N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90632987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).