N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C25H29ClN4O3S — CID 4099135

IUPACN-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C25H29ClN4O3S/c26-19-6-4-5-18(15-19)17-27-23(31)7-2-1-3-10-30-24(32)21-16-20(29-11-13-33-14-12-29)8-9-22(21)28-25(30)34/h4-6,8-9,15-16H,1-3,7,10-14,17H2,(H,27,31)(H,28,34)
InChIKeyRKRDUTSETXJLSS-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.43
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 4099135) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID4099135
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C25H29ClN4O3S/c26-19-6-4-5-18(15-19)17-27-23(31)7-2-1-3-10-30-24(32)21-16-20(29-11-13-33-14-12-29)8-9-22(21)28-25(30)34/h4-6,8-9,15-16H,1-3,7,10-14,17H2,(H,27,31)(H,28,34)
InChIKeyRKRDUTSETXJLSS-UHFFFAOYSA-N
XLogP4.43
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 4099135) is N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is RKRDUTSETXJLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c26-19-6-4-5-18(15-19)17-27-23(31)7-2-1-3-10-30-24(32)21-16-20(29-11-13-33-14-12-29)8-9-22(21)28-25(30)34/h4-6,8-9,15-16H,1-3,7,10-14,17H2,(H,27,31)(H,28,34).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 501.05 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 4099135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).