N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide

C21H24N4OS — CID 1442821

IUPACN-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C21H24N4OS/c1-14(2)20-23-18-8-6-5-7-17(18)21(24-20)27-13-19(26)22-15-9-11-16(12-10-15)25(3)4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyYQWMYZGJQBXBMT-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.55
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide

N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide (PubChem CID 1442821) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide
PubChem CID1442821
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C21H24N4OS/c1-14(2)20-23-18-8-6-5-7-17(18)21(24-20)27-13-19(26)22-15-9-11-16(12-10-15)25(3)4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyYQWMYZGJQBXBMT-UHFFFAOYSA-N
XLogP4.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide (CID 1442821) is N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide is CC(C)c1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is YQWMYZGJQBXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14(2)20-23-18-8-6-5-7-17(18)21(24-20)27-13-19(26)22-15-9-11-16(12-10-15)25(3)4/h5-12,14H,13H2,1-4H3,(H,22,26).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide?
N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 380.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).