N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide

C25H27N5O3S — CID 44532187

IUPACN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4cc5ccccc5s4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H27N5O3S/c1-32-19-12-17-18(13-20(19)33-2)28-25(29-23(17)26)30-9-7-15(8-10-30)14-27-24(31)22-11-16-5-3-4-6-21(16)34-22/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyIYCGRZDSILDNMH-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.09
Rot. Bonds6

About N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 44532187) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID44532187
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4cc5ccccc5s4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H27N5O3S/c1-32-19-12-17-18(13-20(19)33-2)28-25(29-23(17)26)30-9-7-15(8-10-30)14-27-24(31)22-11-16-5-3-4-6-21(16)34-22/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyIYCGRZDSILDNMH-UHFFFAOYSA-N
XLogP4.09
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide (CID 44532187) is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide is COc1cc2nc(N3CCC(CNC(=O)c4cc5ccccc5s4)CC3)nc(N)c2cc1OC.
What is the InChIKey of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IYCGRZDSILDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-32-19-12-17-18(13-20(19)33-2)28-25(29-23(17)26)30-9-7-15(8-10-30)14-27-24(31)22-11-16-5-3-4-6-21(16)34-22/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide?
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44532187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).