(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C14H18N2O2S — CID 162648778

IUPAC(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIInChI=1S/C14H18N2O2S/c1-9-5-10(2)7-11(6-9)15-14(18)12-8-19-4-3-13(17)16-12/h5-7,12H,3-4,8H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyCETUQXRBHGMESF-LBPRGKRZSA-N
MW278.38 g/mol
LogP1.86
Rot. Bonds2

About (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162648778) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162648778
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIInChI=1S/C14H18N2O2S/c1-9-5-10(2)7-11(6-9)15-14(18)12-8-19-4-3-13(17)16-12/h5-7,12H,3-4,8H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyCETUQXRBHGMESF-LBPRGKRZSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162648778) is (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CSCCC(=O)N2)c1.
What is the InChIKey of (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is CETUQXRBHGMESF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-5-10(2)7-11(6-9)15-14(18)12-8-19-4-3-13(17)16-12/h5-7,12H,3-4,8H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162648778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).