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

C19H24ClN5O2S — CID 46320261

IUPACN-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCN1CCCC1
InChIInChI=1S/C19H24ClN5O2S/c20-14-5-3-6-15(13-14)22-18(27)19-24-23-17(28-19)8-4-7-16(26)21-9-12-25-10-1-2-11-25/h3,5-6,13H,1-2,4,7-12H2,(H,21,26)(H,22,27)
InChIKeyMDMHHJZQXRHWDE-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.98
Rot. Bonds9

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

N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320261) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320261
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC NameN-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCN1CCCC1
InChIInChI=1S/C19H24ClN5O2S/c20-14-5-3-6-15(13-14)22-18(27)19-24-23-17(28-19)8-4-7-16(26)21-9-12-25-10-1-2-11-25/h3,5-6,13H,1-2,4,7-12H2,(H,21,26)(H,22,27)
InChIKeyMDMHHJZQXRHWDE-UHFFFAOYSA-N
XLogP2.98
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327925
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320235
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320261) is N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCN1CCCC1.
What is the InChIKey of N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MDMHHJZQXRHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c20-14-5-3-6-15(13-14)22-18(27)19-24-23-17(28-19)8-4-7-16(26)21-9-12-25-10-1-2-11-25/h3,5-6,13H,1-2,4,7-12H2,(H,21,26)(H,22,27).
What are the key properties of N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.95 g/mol, XLogP of 2.98, 9 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-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).