(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C17H16N4OS — CID 714092

IUPAC(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccs1
InChIInChI=1S/C17H16N4OS/c1-10-14(16(22)18-2)15(13-8-5-9-23-13)21-12-7-4-3-6-11(12)20-17(21)19-10/h3-9,15H,1-2H3,(H,18,22)(H,19,20)/t15-/m1/s1
InChIKeyCXEZMGVPZSOGFF-OAHLLOKOSA-N
MW324.41 g/mol
LogP3.13
Rot. Bonds2

About (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 714092) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID714092
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccs1
InChIInChI=1S/C17H16N4OS/c1-10-14(16(22)18-2)15(13-8-5-9-23-13)21-12-7-4-3-6-11(12)20-17(21)19-10/h3-9,15H,1-2H3,(H,18,22)(H,19,20)/t15-/m1/s1
InChIKeyCXEZMGVPZSOGFF-OAHLLOKOSA-N
XLogP3.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl (4S)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693853
benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 95796034
(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 1257350
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
methyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4899870
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
(4R)-N-(2-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709921

Frequently Asked Questions

What is the IUPAC name of (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 714092) is (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccs1.
What is the InChIKey of (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CXEZMGVPZSOGFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-14(16(22)18-2)15(13-8-5-9-23-13)21-12-7-4-3-6-11(12)20-17(21)19-10/h3-9,15H,1-2H3,(H,18,22)(H,19,20)/t15-/m1/s1.
What are the key properties of (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 714092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).