5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C19H24N4O3S2 — CID 46319415

IUPAC5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSCC(=O)NC3CCCCC3)s2)cc1
InChIInChI=1S/C19H24N4O3S2/c1-26-15-9-7-14(8-10-15)21-18(25)19-23-22-17(28-19)12-27-11-16(24)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyJXGLRYGHHGZFQQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.48
Rot. Bonds8

About 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319415) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319415
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSCC(=O)NC3CCCCC3)s2)cc1
InChIInChI=1S/C19H24N4O3S2/c1-26-15-9-7-14(8-10-15)21-18(25)19-23-22-17(28-19)12-27-11-16(24)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyJXGLRYGHHGZFQQ-UHFFFAOYSA-N
XLogP3.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319422
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279549
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890744
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319415) is 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CSCC(=O)NC3CCCCC3)s2)cc1.
What is the InChIKey of 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JXGLRYGHHGZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-26-15-9-7-14(8-10-15)21-18(25)19-23-22-17(28-19)12-27-11-16(24)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).