(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide

C14H20N2O2S — CID 100714587

IUPAC(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1cccc(NC(=O)N2CC[S@@](=O)C[C@H](C)C2)c1
InChIInChI=1S/C14H20N2O2S/c1-11-4-3-5-13(8-11)15-14(17)16-6-7-19(18)10-12(2)9-16/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)/t12-,19-/m1/s1
InChIKeyOVSWIDAKOCRCQN-CWTRNNRKSA-N
MW280.39 g/mol
LogP2.23
Rot. Bonds1

About (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide

(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 100714587) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID100714587
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1cccc(NC(=O)N2CC[S@@](=O)C[C@H](C)C2)c1
InChIInChI=1S/C14H20N2O2S/c1-11-4-3-5-13(8-11)15-14(17)16-6-7-19(18)10-12(2)9-16/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)/t12-,19-/m1/s1
InChIKeyOVSWIDAKOCRCQN-CWTRNNRKSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 100763639
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
3-N-methyl-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 47323838
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25437306
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119183557
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
3-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817615

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide (CID 100714587) is (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide is Cc1cccc(NC(=O)N2CC[S@@](=O)C[C@H](C)C2)c1.
What is the InChIKey of (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is OVSWIDAKOCRCQN-CWTRNNRKSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-4-3-5-13(8-11)15-14(17)16-6-7-19(18)10-12(2)9-16/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)/t12-,19-/m1/s1.
What are the key properties of (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide?
(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 280.39 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 100714587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).