N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide

C18H21N3O2S — CID 7185415

IUPACN-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-6-8-13(9-7-12)10-19-16(22)11-24-17-14-4-2-3-5-15(14)20-18(23)21-17/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyCTHXHVVLYZTXTQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.37
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide (PubChem CID 7185415) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
PubChem CID7185415
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-6-8-13(9-7-12)10-19-16(22)11-24-17-14-4-2-3-5-15(14)20-18(23)21-17/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyCTHXHVVLYZTXTQ-UHFFFAOYSA-N
XLogP2.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide (CID 7185415) is N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide?
The InChIKey is CTHXHVVLYZTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-6-8-13(9-7-12)10-19-16(22)11-24-17-14-4-2-3-5-15(14)20-18(23)21-17/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 7185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).