N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide

C15H22N2OS — CID 90631422

IUPACN-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C15H22N2OS/c1-3-16-15(18)17-9-8-14(19-11-10-17)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyUHCNHDYNTUOJIW-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.20
Rot. Bonds2

About N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide

N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631422) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631422
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C15H22N2OS/c1-3-16-15(18)17-9-8-14(19-11-10-17)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyUHCNHDYNTUOJIW-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide (CID 90631422) is N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide is CCNC(=O)N1CCSC(c2ccccc2C)CC1.
What is the InChIKey of N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is UHCNHDYNTUOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-16-15(18)17-9-8-14(19-11-10-17)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18).
What are the key properties of N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).