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

C17H17N5O2S2 — CID 3345468

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(COc3ccccc3)s2)n1
InChIInChI=1S/C17H17N5O2S2/c1-11-8-12(2)19-16(18-11)25-10-14(23)20-17-22-21-15(26-17)9-24-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyAMNPVQUYYUUPCU-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.25
Rot. Bonds7

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3345468) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3345468
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2nnc(COc3ccccc3)s2)n1
InChIInChI=1S/C17H17N5O2S2/c1-11-8-12(2)19-16(18-11)25-10-14(23)20-17-22-21-15(26-17)9-24-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyAMNPVQUYYUUPCU-UHFFFAOYSA-N
XLogP3.25
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509675
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3142513
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 127027826
2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 811180

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3345468) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2nnc(COc3ccccc3)s2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is AMNPVQUYYUUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-11-8-12(2)19-16(18-11)25-10-14(23)20-17-22-21-15(26-17)9-24-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,20,22,23).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 387.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3345468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).