N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C15H16N4O3S2 — CID 24762116

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1
InChIInChI=1S/C15H16N4O3S2/c1-22-11-6-2-9(3-7-11)13(21)17-14-18-19-15(24-14)23-8-12(20)16-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeySRKSWMLYONHULN-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.17
Rot. Bonds7

About N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 24762116) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID24762116
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1
InChIInChI=1S/C15H16N4O3S2/c1-22-11-6-2-9(3-7-11)13(21)17-14-18-19-15(24-14)23-8-12(20)16-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeySRKSWMLYONHULN-UHFFFAOYSA-N
XLogP2.17
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 754071
4-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 938458
N-((5-((2-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-methoxybenzamide
CID 3565538
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481799
4-isopropoxy-N-(5-((2-morpholino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 12006133
4-Methoxy-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017613
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 18561090
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-methoxybenzamide
CID 22518170
2-Fluoro-N-{5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-benzamide
CID 24792708
4-ethoxy-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892604

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 24762116) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is SRKSWMLYONHULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-22-11-6-2-9(3-7-11)13(21)17-14-18-19-15(24-14)23-8-12(20)16-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 364.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 24762116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).