N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

C18H21ClN4O3S — CID 46320235

IUPACN-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCC1CCCO1
InChIInChI=1S/C18H21ClN4O3S/c19-12-4-1-5-13(10-12)21-17(25)18-23-22-16(27-18)8-2-7-15(24)20-11-14-6-3-9-26-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,20,24)(H,21,25)
InChIKeyBGKCFROQFMCTOP-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.06
Rot. Bonds8

About N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320235) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320235
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCC1CCCO1
InChIInChI=1S/C18H21ClN4O3S/c19-12-4-1-5-13(10-12)21-17(25)18-23-22-16(27-18)8-2-7-15(24)20-11-14-6-3-9-26-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,20,24)(H,21,25)
InChIKeyBGKCFROQFMCTOP-UHFFFAOYSA-N
XLogP3.06
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320305
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-(oxolan-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330625
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871834
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
6-N-(3-chlorophenyl)-2-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096215
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(3-chlorophenyl)-4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carboxamide
CID 93071875
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-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320235) is N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCC1CCCO1.
What is the InChIKey of N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BGKCFROQFMCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c19-12-4-1-5-13(10-12)21-17(25)18-23-22-16(27-18)8-2-7-15(24)20-11-14-6-3-9-26-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,20,24)(H,21,25).
What are the key properties of N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).