ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate

C25H26N4O3S — CID 42972638

IUPACethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c3nc4ccccc4n23)CC1
InChIInChI=1S/C25H26N4O3S/c1-3-32-24(31)17-12-14-28(15-13-17)23(30)16(2)33-25-27-19-9-5-4-8-18(19)22-26-20-10-6-7-11-21(20)29(22)25/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyVQWWDLYRHNTJID-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.32
Rot. Bonds5

About ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate

ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate (PubChem CID 42972638) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
PubChem CID42972638
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Nameethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c3nc4ccccc4n23)CC1
InChIInChI=1S/C25H26N4O3S/c1-3-32-24(31)17-12-14-28(15-13-17)23(30)16(2)33-25-27-19-9-5-4-8-18(19)22-26-20-10-6-7-11-21(20)29(22)25/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyVQWWDLYRHNTJID-UHFFFAOYSA-N
XLogP4.32
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
(2R)-2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7173202
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-methylpropyl)propanamide
CID 55420439
1-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525766
ethyl 1-[2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43024022
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 18100440

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate (CID 42972638) is ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c3nc4ccccc4n23)CC1.
What is the InChIKey of ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is VQWWDLYRHNTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-32-24(31)17-12-14-28(15-13-17)23(30)16(2)33-25-27-19-9-5-4-8-18(19)22-26-20-10-6-7-11-21(20)29(22)25/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42972638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).