2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C14H15N7O3S2 — CID 646327

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC
InChIInChI=1S/C14H15N7O3S2/c1-8-16-17-13(26-8)15-12(22)7-25-14-18-19-20-21(14)9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,15,17,22)
InChIKeyYKGBHNQQFJDYQH-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.57
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 646327) has the molecular formula C14H15N7O3S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID646327
Molecular FormulaC14H15N7O3S2
Molecular Weight393.45 g/mol
Exact Mass393.07
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC
InChIInChI=1S/C14H15N7O3S2/c1-8-16-17-13(26-8)15-12(22)7-25-14-18-19-20-21(14)9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,15,17,22)
InChIKeyYKGBHNQQFJDYQH-UHFFFAOYSA-N
XLogP1.57
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}-N-(2-methyl-2H-tetrazol-5-yl)acetamide
CID 2024579
N-Cyclopentyl-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1175620
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 646277
N-(3-Acetylamino-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 653934
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859370
2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 3145855
N-(3,4-dimethoxyphenyl)-2-({5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetamide
CID 16032704
N-Benzo[1,3]dioxol-5-yl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1115200
N-(3,4-dimethoxyphenyl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1227030
5-Difluoromethyl-2-(3,4-dimethoxyphenylamino)-1,3,4-thiadiazole
CID 86234261
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 1026773
Cambridge id 7130719
CID 2175214

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 646327) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is YKGBHNQQFJDYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3S2/c1-8-16-17-13(26-8)15-12(22)7-25-14-18-19-20-21(14)9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,15,17,22).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 646327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).