(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C26H25N3O2S — CID 135909926

IUPAC(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18-12-14-21(15-13-18)32-19(2)26(31)29(16-20-8-4-3-5-9-20)17-24-27-23-11-7-6-10-22(23)25(30)28-24/h3-15,19H,16-17H2,1-2H3,(H,27,28,30)/t19-/m0/s1
InChIKeyXMYLSNUUHZYFCC-IBGZPJMESA-N
MW443.57 g/mol
LogP4.94
Rot. Bonds7

About (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135909926) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID135909926
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18-12-14-21(15-13-18)32-19(2)26(31)29(16-20-8-4-3-5-9-20)17-24-27-23-11-7-6-10-22(23)25(30)28-24/h3-15,19H,16-17H2,1-2H3,(H,27,28,30)/t19-/m0/s1
InChIKeyXMYLSNUUHZYFCC-IBGZPJMESA-N
XLogP4.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide with MolForge

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Related Compounds

N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135429083
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738147
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063
N-benzyl-2-(3-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738162
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
3-amino-N-ethyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 137125127
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
N-benzyl-6-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-3-carboxamide
CID 135697704
N-methyl-2-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135875449

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135909926) is (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is Cc1ccc(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is XMYLSNUUHZYFCC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-12-14-21(15-13-18)32-19(2)26(31)29(16-20-8-4-3-5-9-20)17-24-27-23-11-7-6-10-22(23)25(30)28-24/h3-15,19H,16-17H2,1-2H3,(H,27,28,30)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 443.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135909926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).