N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C19H20N6O2S — CID 2106059

IUPACN-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C19H20N6O2S/c1-13-7-9-14(10-8-13)11-20-18(27)15-5-3-4-6-16(15)21-17(26)12-28-19-22-23-24-25(19)2/h3-10H,11-12H2,1-2H3,(H,20,27)(H,21,26)
InChIKeyQRIYSBSMXKQMJR-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.18
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 2106059) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID2106059
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C19H20N6O2S/c1-13-7-9-14(10-8-13)11-20-18(27)15-5-3-4-6-16(15)21-17(26)12-28-19-22-23-24-25(19)2/h3-10H,11-12H2,1-2H3,(H,20,27)(H,21,26)
InChIKeyQRIYSBSMXKQMJR-UHFFFAOYSA-N
XLogP2.18
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(1-Methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 973679
N-(4-methylphenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzamide
CID 851613
N-(2-fluorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}benzamide
CID 977269
N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 980277
N-(5-chloro-2-methylphenyl)-4-{[(1-methyl-1H-tetraazol-5-yl)sulfanyl]methyl}benzamide
CID 980320
N-(2-benzylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2086004
N-cyclopropyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2630325
N-(4-methylphenyl)-2-{[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 3243230
N-(4-Ethylphenyl)-2-({4-oxo-3-[4-oxo-4-(pyrrolidin-1-YL)butyl]-3,4-dihydroquinazolin-2-YL}sulfanyl)acetamide
CID 6624259
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135706230
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071313

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 2106059) is N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is QRIYSBSMXKQMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-13-7-9-14(10-8-13)11-20-18(27)15-5-3-4-6-16(15)21-17(26)12-28-19-22-23-24-25(19)2/h3-10H,11-12H2,1-2H3,(H,20,27)(H,21,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 396.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 2106059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).