N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

C30H28N4OS — CID 68943878

IUPACN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12
InChIInChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33)
InChIKeyVFKYYYKHRACVCZ-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.02
Rot. Bonds8

About N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 68943878) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID68943878
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC NameN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12
InChIInChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33)
InChIKeyVFKYYYKHRACVCZ-UHFFFAOYSA-N
XLogP7.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
CID 68946084
N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68949355
N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide
CID 91169664
3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 57434839
N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide
CID 68945972
N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-(furan-2-ylmethyl)acetamide
CID 68945376
1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
CID 165054459
N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide
CID 68947229
N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]pyridine-2-carboxamide
CID 68944022
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]benzamide
CID 57434863
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68947039
N-benzyl-N-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46056426

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (CID 68943878) is N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is CC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12.
What is the InChIKey of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VFKYYYKHRACVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33).
What are the key properties of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 68943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).