1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

C19H16N6O2S2 — CID 50802359

IUPAC1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4)s3)nc12
InChIInChI=1S/C19H16N6O2S2/c1-12-6-5-9-25-15(26)10-14(20-16(12)25)11-28-19-24-23-18(29-19)22-17(27)21-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,21,22,23,27)
InChIKeyJKKIVGWPXPKHDX-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.79
Rot. Bonds5

About 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 50802359) has the molecular formula C19H16N6O2S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID50802359
Molecular FormulaC19H16N6O2S2
Molecular Weight424.51 g/mol
Exact Mass424.08
IUPAC Name1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4)s3)nc12
InChIInChI=1S/C19H16N6O2S2/c1-12-6-5-9-25-15(26)10-14(20-16(12)25)11-28-19-24-23-18(29-19)22-17(27)21-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,21,22,23,27)
InChIKeyJKKIVGWPXPKHDX-UHFFFAOYSA-N
XLogP3.79
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155109
7-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419593
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 3662861
1-(4-Fluorophenyl)-3-(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)urea
CID 7385221
1-(5-((2-Oxo-2-(piperidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)-3-phenylurea
CID 16032688

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 50802359) is 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4)s3)nc12.
What is the InChIKey of 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is JKKIVGWPXPKHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S2/c1-12-6-5-9-25-15(26)10-14(20-16(12)25)11-28-19-24-23-18(29-19)22-17(27)21-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,21,22,23,27).
What are the key properties of 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 424.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 50802359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).