N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide

C18H22N2O4S — CID 90632425

IUPACN-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCSC(c3ccco3)CC2)cc(OC)c1
InChIInChI=1S/C18H22N2O4S/c1-22-14-10-13(11-15(12-14)23-2)19-18(21)20-6-5-17(25-9-7-20)16-4-3-8-24-16/h3-4,8,10-12,17H,5-7,9H2,1-2H3,(H,19,21)
InChIKeyJOCXKWCNWBJDIB-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.01
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide

N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide (PubChem CID 90632425) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
PubChem CID90632425
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCSC(c3ccco3)CC2)cc(OC)c1
InChIInChI=1S/C18H22N2O4S/c1-22-14-10-13(11-15(12-14)23-2)19-18(21)20-6-5-17(25-9-7-20)16-4-3-8-24-16/h3-4,8,10-12,17H,5-7,9H2,1-2H3,(H,19,21)
InChIKeyJOCXKWCNWBJDIB-UHFFFAOYSA-N
XLogP4.01
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90632406
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide (CID 90632425) is N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide is COc1cc(NC(=O)N2CCSC(c3ccco3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide?
The InChIKey is JOCXKWCNWBJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-22-14-10-13(11-15(12-14)23-2)19-18(21)20-6-5-17(25-9-7-20)16-4-3-8-24-16/h3-4,8,10-12,17H,5-7,9H2,1-2H3,(H,19,21).
What are the key properties of N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide?
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90632425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).