N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide

C17H23N3O3S — CID 75434314

IUPACN-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCn1c(C(C)(C)C)nc2cc(NC(=O)C3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)16-19-13-9-12(5-6-14(13)20(16)4)18-15(21)11-7-8-24(22,23)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyZYVQOOQNHFGIKL-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.24
Rot. Bonds2

About N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide

N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 75434314) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID75434314
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCn1c(C(C)(C)C)nc2cc(NC(=O)C3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)16-19-13-9-12(5-6-14(13)20(16)4)18-15(21)11-7-8-24(22,23)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyZYVQOOQNHFGIKL-UHFFFAOYSA-N
XLogP2.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanesulfonamide, N-(1-((4,4-difluorocyclohexyl)methyl)-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl)-
CID 11675994
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4888868
2-methyl-N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4889330
3-methyl-N-{1-methyl-2-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}butanamide
CID 4907771
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)-2-methylpropanamide
CID 666952
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)propanamide
CID 667206
N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]butanamide
CID 667275
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 2999268
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4327842
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]acetamide
CID 4887441
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)acetamide
CID 4889634

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide (CID 75434314) is N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide is Cn1c(C(C)(C)C)nc2cc(NC(=O)C3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZYVQOOQNHFGIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)16-19-13-9-12(5-6-14(13)20(16)4)18-15(21)11-7-8-24(22,23)10-11/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 75434314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).