2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H19N5OS2 — CID 127028097

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(Cc3cccc4ccccc34)s2)n1
InChIInChI=1S/C21H19N5OS2/c1-13-10-14(2)23-20(22-13)28-12-18(27)24-21-26-25-19(29-21)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11-12H2,1-2H3,(H,24,26,27)
InChIKeyMGSQXSHQQNDKQT-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.42
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 127028097) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID127028097
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(Cc3cccc4ccccc34)s2)n1
InChIInChI=1S/C21H19N5OS2/c1-13-10-14(2)23-20(22-13)28-12-18(27)24-21-26-25-19(29-21)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11-12H2,1-2H3,(H,24,26,27)
InChIKeyMGSQXSHQQNDKQT-UHFFFAOYSA-N
XLogP4.42
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

SirReal2
CID 1096292
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-naphthalen-1-yl-acetamide
CID 1153704
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}pyrimidin-4(3H)-one
CID 135416156
2-((5,6-DI-PH-1,2,4-Triazin-3-YL)thio)-N-(5-ET-1,3,4-thiadiazol-2-YL)acetamide
CID 6402818
N-(5-Ethyl-1,3,4-thiadiazol-2-YL)-2-[(2-phenylquinazolin-4-YL)sulfanyl]acetamide
CID 1155576
2-(2-Isopropyl-quinazolin-4-ylsulfanyl)-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 1442817
2-(2-Cyclohexyl-quinazolin-4-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 1465904
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 127027151
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 127027826
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 127028118
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 127028119
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]butanamide
CID 127028125

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 127028097) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3cccc4ccccc34)s2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MGSQXSHQQNDKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-13-10-14(2)23-20(22-13)28-12-18(27)24-21-26-25-19(29-21)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11-12H2,1-2H3,(H,24,26,27).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 127028097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).