2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C19H16N6O2S3 — CID 135636112

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)n1
InChIInChI=1S/C19H16N6O2S3/c20-14-8-15(26)22-17(21-14)28-10-16(27)23-18-24-25-19(30-18)29-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,23,24,27)(H3,20,21,22,26)
InChIKeyKRUHVMRBUJMWCW-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.38
Rot. Bonds7

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135636112) has the molecular formula C19H16N6O2S3 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID135636112
Molecular FormulaC19H16N6O2S3
Molecular Weight456.58 g/mol
Exact Mass456.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)n1
InChIInChI=1S/C19H16N6O2S3/c20-14-8-15(26)22-17(21-14)28-10-16(27)23-18-24-25-19(30-18)29-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,23,24,27)(H3,20,21,22,26)
InChIKeyKRUHVMRBUJMWCW-UHFFFAOYSA-N
XLogP3.38
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 137025257
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 73254490
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(triazolidin-4-ylsulfanyl)acetamide
CID 133108698
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135424164
2-naphthalen-1-yl-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 4113038
2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1032991
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135723303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 135636112) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KRUHVMRBUJMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S3/c20-14-8-15(26)22-17(21-14)28-10-16(27)23-18-24-25-19(30-18)29-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,23,24,27)(H3,20,21,22,26).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 456.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135636112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).