5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C21H29N5O2S — CID 46330025

IUPAC5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC3)c2)s1
InChIInChI=1S/C21H29N5O2S/c1-15(2)13-18-24-25-21(29-18)20(28)23-17-8-5-7-16(14-17)19(27)22-9-6-12-26-10-3-4-11-26/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyWMWRMFPEZOHBDU-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.20
Rot. Bonds9

About 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330025) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330025
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC3)c2)s1
InChIInChI=1S/C21H29N5O2S/c1-15(2)13-18-24-25-21(29-18)20(28)23-17-8-5-7-16(14-17)19(27)22-9-6-12-26-10-3-4-11-26/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyWMWRMFPEZOHBDU-UHFFFAOYSA-N
XLogP3.20
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 46329931
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330018
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036
5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330025) is 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC3)c2)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WMWRMFPEZOHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15(2)13-18-24-25-21(29-18)20(28)23-17-8-5-7-16(14-17)19(27)22-9-6-12-26-10-3-4-11-26/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).