(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone

C21H22N4OS — CID 131842026

IUPAC(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N4OS/c1-14-18(20(26)24-11-5-2-6-12-24)19(17-10-7-13-27-17)25-16-9-4-3-8-15(16)23-21(25)22-14/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3,(H,22,23)
InChIKeyHFUZPWGCADLLMM-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.40
Rot. Bonds2

About (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone

(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 131842026) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone
PubChem CID131842026
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N4OS/c1-14-18(20(26)24-11-5-2-6-12-24)19(17-10-7-13-27-17)25-16-9-4-3-8-15(16)23-21(25)22-14/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3,(H,22,23)
InChIKeyHFUZPWGCADLLMM-UHFFFAOYSA-N
XLogP4.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone (CID 131842026) is (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone is CC1=C(C(=O)N2CCCCC2)C(c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is HFUZPWGCADLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-18(20(26)24-11-5-2-6-12-24)19(17-10-7-13-27-17)25-16-9-4-3-8-15(16)23-21(25)22-14/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3,(H,22,23).
What are the key properties of (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone?
(2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 378.50 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 131842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).