N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide

C17H19ClN4O3S — CID 46320237

IUPACN-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc(CCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C17H19ClN4O3S/c18-12-3-1-4-13(11-12)19-16(24)17-21-20-14(26-17)5-2-6-15(23)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10H2,(H,19,24)
InChIKeyOLDVBEFIFSTAND-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.63
Rot. Bonds6

About N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320237) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320237
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc(CCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C17H19ClN4O3S/c18-12-3-1-4-13(11-12)19-16(24)17-21-20-14(26-17)5-2-6-15(23)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10H2,(H,19,24)
InChIKeyOLDVBEFIFSTAND-UHFFFAOYSA-N
XLogP2.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320430
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320437
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
N-(3-chlorophenyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330871
N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320235
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(3-fluorophenyl)-5-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320034
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
N-(3-chlorophenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943524
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320174
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320237) is N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc(CCCC(=O)N2CCOCC2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OLDVBEFIFSTAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c18-12-3-1-4-13(11-12)19-16(24)17-21-20-14(26-17)5-2-6-15(23)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10H2,(H,19,24).
What are the key properties of N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).