N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide

C24H22N6O3S — CID 1169410

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(-c2nnn(CC(=O)Nc3sc(C)c(C)c3C#N)n2)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N6O3S/c1-15-16(2)34-24(19(15)12-25)26-22(31)13-30-28-23(27-29-30)18-9-10-20(21(11-18)32-3)33-14-17-7-5-4-6-8-17/h4-11H,13-14H2,1-3H3,(H,26,31)
InChIKeyVKJOUUKPPHTRIL-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.12
Rot. Bonds8

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 1169410) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID1169410
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(-c2nnn(CC(=O)Nc3sc(C)c(C)c3C#N)n2)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N6O3S/c1-15-16(2)34-24(19(15)12-25)26-22(31)13-30-28-23(27-29-30)18-9-10-20(21(11-18)32-3)33-14-17-7-5-4-6-8-17/h4-11H,13-14H2,1-3H3,(H,26,31)
InChIKeyVKJOUUKPPHTRIL-UHFFFAOYSA-N
XLogP4.12
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1169409
ethyl 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55312007
2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 3170398
methyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7634137
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 7465690
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7028986
(2S)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
CID 7123307
N-(3-chlorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164675
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]-N-(3-fluorophenyl)acetamide
CID 19798541
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide (CID 1169410) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide is COc1cc(-c2nnn(CC(=O)Nc3sc(C)c(C)c3C#N)n2)ccc1OCc1ccccc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is VKJOUUKPPHTRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-15-16(2)34-24(19(15)12-25)26-22(31)13-30-28-23(27-29-30)18-9-10-20(21(11-18)32-3)33-14-17-7-5-4-6-8-17/h4-11H,13-14H2,1-3H3,(H,26,31).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 474.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 1169410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).