N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide

C17H20N4O2S — CID 46354761

IUPACN-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)c2nnc(CCC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C17H20N4O2S/c1-12-5-4-6-13(11-12)18-16(23)17-20-19-14(24-17)7-8-15(22)21-9-2-3-10-21/h4-6,11H,2-3,7-10H2,1H3,(H,18,23)
InChIKeyIZRQWXIEZDIDJP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.65
Rot. Bonds5

About N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide

N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354761) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354761
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)c2nnc(CCC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C17H20N4O2S/c1-12-5-4-6-13(11-12)18-16(23)17-20-19-14(24-17)7-8-15(22)21-9-2-3-10-21/h4-6,11H,2-3,7-10H2,1H3,(H,18,23)
InChIKeyIZRQWXIEZDIDJP-UHFFFAOYSA-N
XLogP2.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
N-(3-fluorophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319624
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354456
N-(3-fluorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320430
N-(3-chlorophenyl)-5-(4-morpholin-4-yl-4-oxobutyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320237
5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354488
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
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-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-propyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327557
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354761) is N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(NC(=O)c2nnc(CCC(=O)N3CCCC3)s2)c1.
What is the InChIKey of N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IZRQWXIEZDIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-5-4-6-13(11-12)18-16(23)17-20-19-14(24-17)7-8-15(22)21-9-2-3-10-21/h4-6,11H,2-3,7-10H2,1H3,(H,18,23).
What are the key properties of N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).