N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide

C21H24N2O2S — CID 90631095

IUPACN-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-5-3-4-6-19(15)20-11-12-23(13-14-26-20)21(25)17-7-9-18(10-8-17)22-16(2)24/h3-10,20H,11-14H2,1-2H3,(H,22,24)
InChIKeyQVDWSRHJQQBLOD-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.27
Rot. Bonds3

About N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide

N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide (PubChem CID 90631095) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
PubChem CID90631095
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-5-3-4-6-19(15)20-11-12-23(13-14-26-20)21(25)17-7-9-18(10-8-17)22-16(2)24/h3-10,20H,11-14H2,1-2H3,(H,22,24)
InChIKeyQVDWSRHJQQBLOD-UHFFFAOYSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121163717
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
N-[4-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 134023910
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide (CID 90631095) is N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1.
What is the InChIKey of N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide?
The InChIKey is QVDWSRHJQQBLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-15-5-3-4-6-19(15)20-11-12-23(13-14-26-20)21(25)17-7-9-18(10-8-17)22-16(2)24/h3-10,20H,11-14H2,1-2H3,(H,22,24).
What are the key properties of N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide?
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide is sourced from PubChem (CID 90631095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).