N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide

C17H21N3O3S — CID 136567180

IUPACN-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide
SMILESCC1(C)CC(NC(=O)c2cnc(-c3ccccc3)[nH]2)CCS1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-17(2)10-13(8-9-24(17,22)23)19-16(21)14-11-18-15(20-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyIOLXNBKTOLYVCL-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.16
Rot. Bonds3

About N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide

N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide (PubChem CID 136567180) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide
PubChem CID136567180
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide
SMILESCC1(C)CC(NC(=O)c2cnc(-c3ccccc3)[nH]2)CCS1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-17(2)10-13(8-9-24(17,22)23)19-16(21)14-11-18-15(20-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyIOLXNBKTOLYVCL-UHFFFAOYSA-N
XLogP2.16
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide (CID 136567180) is N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide is CC1(C)CC(NC(=O)c2cnc(-c3ccccc3)[nH]2)CCS1(=O)=O.
What is the InChIKey of N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide?
The InChIKey is IOLXNBKTOLYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2)10-13(8-9-24(17,22)23)19-16(21)14-11-18-15(20-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide?
N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,1-dioxothian-4-yl)-2-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 136567180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).