7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide

C18H22N2O2S — CID 90632406

IUPAC7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H22N2O2S/c21-18(19-10-8-15-5-2-1-3-6-15)20-11-9-17(23-14-12-20)16-7-4-13-22-16/h1-7,13,17H,8-12,14H2,(H,19,21)
InChIKeyMDOYBHNQIUUAEU-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.71
Rot. Bonds4

About 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide

7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90632406) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90632406
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H22N2O2S/c21-18(19-10-8-15-5-2-1-3-6-15)20-11-9-17(23-14-12-20)16-7-4-13-22-16/h1-7,13,17H,8-12,14H2,(H,19,21)
InChIKeyMDOYBHNQIUUAEU-UHFFFAOYSA-N
XLogP3.71
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide (CID 90632406) is 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide is O=C(NCCc1ccccc1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is MDOYBHNQIUUAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18(19-10-8-15-5-2-1-3-6-15)20-11-9-17(23-14-12-20)16-7-4-13-22-16/h1-7,13,17H,8-12,14H2,(H,19,21).
What are the key properties of 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide?
7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90632406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).