N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C17H24N4O3S — CID 154760642

IUPACN-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)c(C#N)cc1N(C)C
InChIInChI=1S/C17H24N4O3S/c1-12-10-21(5-6-25(23,24)11-12)17(22)19-15-7-13(2)16(20(3)4)8-14(15)9-18/h7-8,12H,5-6,10-11H2,1-4H3,(H,19,22)
InChIKeyWZKBQEKZRCNNSF-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.83
Rot. Bonds2

About N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 154760642) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID154760642
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC NameN-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)c(C#N)cc1N(C)C
InChIInChI=1S/C17H24N4O3S/c1-12-10-21(5-6-25(23,24)11-12)17(22)19-15-7-13(2)16(20(3)4)8-14(15)9-18/h7-8,12H,5-6,10-11H2,1-4H3,(H,19,22)
InChIKeyWZKBQEKZRCNNSF-UHFFFAOYSA-N
XLogP1.83
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 154760642) is N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is Cc1cc(NC(=O)N2CCS(=O)(=O)CC(C)C2)c(C#N)cc1N(C)C.
What is the InChIKey of N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is WZKBQEKZRCNNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12-10-21(5-6-25(23,24)11-12)17(22)19-15-7-13(2)16(20(3)4)8-14(15)9-18/h7-8,12H,5-6,10-11H2,1-4H3,(H,19,22).
What are the key properties of N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 154760642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).