5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H20N4O3S — CID 46320091

IUPAC5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CCCC(=O)NC3CC3)s2)cc1
InChIInChI=1S/C17H20N4O3S/c1-24-13-9-7-12(8-10-13)19-16(23)17-21-20-15(25-17)4-2-3-14(22)18-11-5-6-11/h7-11H,2-6H2,1H3,(H,18,22)(H,19,23)
InChIKeyKWCFCBDOPJYYOC-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.40
Rot. Bonds8

About 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320091) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320091
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CCCC(=O)NC3CC3)s2)cc1
InChIInChI=1S/C17H20N4O3S/c1-24-13-9-7-12(8-10-13)19-16(23)17-21-20-15(25-17)4-2-3-14(22)18-11-5-6-11/h7-11H,2-6H2,1H3,(H,18,22)(H,19,23)
InChIKeyKWCFCBDOPJYYOC-UHFFFAOYSA-N
XLogP2.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92868127
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320178
N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319747
N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332757

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320091) is 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CCCC(=O)NC3CC3)s2)cc1.
What is the InChIKey of 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KWCFCBDOPJYYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-24-13-9-7-12(8-10-13)19-16(23)17-21-20-15(25-17)4-2-3-14(22)18-11-5-6-11/h7-11H,2-6H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).