7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide

C22H28N2O4S — CID 90631400

IUPAC7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCSC(c3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4S/c1-15-7-5-6-8-17(15)20-9-10-24(11-12-29-20)22(25)23-16-13-18(26-2)21(28-4)19(14-16)27-3/h5-8,13-14,20H,9-12H2,1-4H3,(H,23,25)
InChIKeyOSCASJNVCBVWBB-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.73
Rot. Bonds5

About 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide

7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631400) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631400
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCSC(c3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4S/c1-15-7-5-6-8-17(15)20-9-10-24(11-12-29-20)22(25)23-16-13-18(26-2)21(28-4)19(14-16)27-3/h5-8,13-14,20H,9-12H2,1-4H3,(H,23,25)
InChIKeyOSCASJNVCBVWBB-UHFFFAOYSA-N
XLogP4.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
CID 90629886
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414
4-(benzenesulfonyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90589401
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
4-[(6-methyl-2-pyridinyl)oxy]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 71799611
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
CID 90632425

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide (CID 90631400) is 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide is COc1cc(NC(=O)N2CCSC(c3ccccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is OSCASJNVCBVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-7-5-6-8-17(15)20-9-10-24(11-12-29-20)22(25)23-16-13-18(26-2)21(28-4)19(14-16)27-3/h5-8,13-14,20H,9-12H2,1-4H3,(H,23,25).
What are the key properties of 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide?
7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).