tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate

C25H26N4O3S — CID 146308956

IUPACtert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)32-24(31)29-9-6-15(7-10-29)16-4-5-19-18(12-16)23(30)28-22(27-19)20-13-17-8-11-33-21(17)14-26-20/h4-5,8,11-15H,6-7,9-10H2,1-3H3,(H,27,28,30)
InChIKeyVODHERMFPQNPSI-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate

tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate (PubChem CID 146308956) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate
PubChem CID146308956
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Nametert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)32-24(31)29-9-6-15(7-10-29)16-4-5-19-18(12-16)23(30)28-22(27-19)20-13-17-8-11-33-21(17)14-26-20/h4-5,8,11-15H,6-7,9-10H2,1-3H3,(H,27,28,30)
InChIKeyVODHERMFPQNPSI-UHFFFAOYSA-N
XLogP5.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
6-hydroxy-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one
CID 146333407
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
CID 67465738
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate
CID 67467599
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-methyl-6-oxo-5H-pyrido[2,3-b]pyrazin-7-yl)piperidine-1-carboxylate;ethane
CID 176552618
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate (CID 146308956) is tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)CC1.
What is the InChIKey of tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate?
The InChIKey is VODHERMFPQNPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-25(2,3)32-24(31)29-9-6-15(7-10-29)16-4-5-19-18(12-16)23(30)28-22(27-19)20-13-17-8-11-33-21(17)14-26-20/h4-5,8,11-15H,6-7,9-10H2,1-3H3,(H,27,28,30).
What are the key properties of tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 146308956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).