1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide

C21H20Cl2N4OS — CID 134220274

IUPAC1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
SMILESCSNC(=O)C1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C21H20Cl2N4OS/c1-29-26-21(28)14-4-3-9-27(11-14)20-19-15(5-2-6-18(19)24-12-25-20)13-7-8-16(22)17(23)10-13/h2,5-8,10,12,14H,3-4,9,11H2,1H3,(H,26,28)
InChIKeySWRMMMIZVQLHEB-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.21
Rot. Bonds4

About 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide (PubChem CID 134220274) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
PubChem CID134220274
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
SMILESCSNC(=O)C1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C21H20Cl2N4OS/c1-29-26-21(28)14-4-3-9-27(11-14)20-19-15(5-2-6-18(19)24-12-25-20)13-7-8-16(22)17(23)10-13/h2,5-8,10,12,14H,3-4,9,11H2,1H3,(H,26,28)
InChIKeySWRMMMIZVQLHEB-UHFFFAOYSA-N
XLogP5.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
(Z)-2-[1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-yl]-2-hydrazinylethenamine
CID 142278475
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-ol
CID 134211393
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220246
1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carbonitrile
CID 134210287
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134210579
3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid
CID 142278514

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide (CID 134220274) is 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide is CSNC(=O)C1CCCN(c2ncnc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide?
The InChIKey is SWRMMMIZVQLHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c1-29-26-21(28)14-4-3-9-27(11-14)20-19-15(5-2-6-18(19)24-12-25-20)13-7-8-16(22)17(23)10-13/h2,5-8,10,12,14H,3-4,9,11H2,1H3,(H,26,28).
What are the key properties of 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide?
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide is sourced from PubChem (CID 134220274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).