N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide

C18H14N4O2S2 — CID 50777900

IUPACN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(-c2nn3c(=O)cc(CNC(=O)c4cccs4)nc3s2)c1
InChIInChI=1S/C18H14N4O2S2/c1-11-4-2-5-12(8-11)17-21-22-15(23)9-13(20-18(22)26-17)10-19-16(24)14-6-3-7-25-14/h2-9H,10H2,1H3,(H,19,24)
InChIKeyKDDCLEBISSYHRV-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.12
Rot. Bonds4

About N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide

N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide (PubChem CID 50777900) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide
PubChem CID50777900
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC NameN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(-c2nn3c(=O)cc(CNC(=O)c4cccs4)nc3s2)c1
InChIInChI=1S/C18H14N4O2S2/c1-11-4-2-5-12(8-11)17-21-22-15(23)9-13(20-18(22)26-17)10-19-16(24)14-6-3-7-25-14/h2-9H,10H2,1H3,(H,19,24)
InChIKeyKDDCLEBISSYHRV-UHFFFAOYSA-N
XLogP3.12
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
CID 50777919
3,4,5-trimethoxy-N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777884
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4191915
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777977
1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320957
1-(3-fluorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320959
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
N-[4-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 38294108
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757626

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide (CID 50777900) is N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide is Cc1cccc(-c2nn3c(=O)cc(CNC(=O)c4cccs4)nc3s2)c1.
What is the InChIKey of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KDDCLEBISSYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-11-4-2-5-12(8-11)17-21-22-15(23)9-13(20-18(22)26-17)10-19-16(24)14-6-3-7-25-14/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide?
N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 50777900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).