2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide

C20H18N8O3S — CID 4856320

IUPAC2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H18N8O3S/c1-13-4-2-3-5-16(13)28-20(25-26-27-28)32-12-18(30)23-24-19(31)14-6-8-15(9-7-14)22-17(29)10-11-21/h2-9H,10,12H2,1H3,(H,22,29)(H,23,30)(H,24,31)
InChIKeyVYWITFITMUKJIC-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.38
Rot. Bonds7

About 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide

2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide (PubChem CID 4856320) has the molecular formula C20H18N8O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide
PubChem CID4856320
Molecular FormulaC20H18N8O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H18N8O3S/c1-13-4-2-3-5-16(13)28-20(25-26-27-28)32-12-18(30)23-24-19(31)14-6-8-15(9-7-14)22-17(29)10-11-21/h2-9H,10,12H2,1H3,(H,22,29)(H,23,30)(H,24,31)
InChIKeyVYWITFITMUKJIC-UHFFFAOYSA-N
XLogP1.38
TPSA154.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
3-chloro-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)benzamide
CID 15956048
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 2543654
N'-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695514
4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)-3-methylbenzamide
CID 15956702
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071313
N-[3-[[[4-(tetrazol-1-yl)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 4847938

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide (CID 4856320) is 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide is Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide?
The InChIKey is VYWITFITMUKJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3S/c1-13-4-2-3-5-16(13)28-20(25-26-27-28)32-12-18(30)23-24-19(31)14-6-8-15(9-7-14)22-17(29)10-11-21/h2-9H,10,12H2,1H3,(H,22,29)(H,23,30)(H,24,31).
What are the key properties of 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide?
2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide has a molecular weight of 450.48 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide is sourced from PubChem (CID 4856320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).