N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C15H21ClN2O3S — CID 122139878

IUPACN-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)cc(C)c1Cl
InChIInChI=1S/C15H21ClN2O3S/c1-10-8-18(4-5-22(20,21)9-10)15(19)17-13-6-11(2)14(16)12(3)7-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyGNDHWGGNBDWRPG-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.86
Rot. Bonds1

About N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 122139878) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID122139878
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC NameN-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)cc(C)c1Cl
InChIInChI=1S/C15H21ClN2O3S/c1-10-8-18(4-5-22(20,21)9-10)15(19)17-13-6-11(2)14(16)12(3)7-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyGNDHWGGNBDWRPG-UHFFFAOYSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 154760642
(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
CID 129347329
(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129347377
(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146091161
(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 124875303
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
N-[3-(cyclopentanecarbonylamino)-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 74242754
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
(3S,5R)-N-[3-[[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylphenyl]-3,5-dimethylpiperidine-1-carboxamide
CID 27806673
N-(3-chloro-5-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 103774793
(3aS,6aR)-N-(6-chloro-2,3-dimethylphenyl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
CID 136585646
1-[[4-(dimethylcarbamoyl)-3-methylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102456

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 122139878) is N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is Cc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)cc(C)c1Cl.
What is the InChIKey of N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is GNDHWGGNBDWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-10-8-18(4-5-22(20,21)9-10)15(19)17-13-6-11(2)14(16)12(3)7-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19).
What are the key properties of N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 344.86 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 122139878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).