5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C22H29N5O2S — CID 92871107

IUPAC5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(C4CC4)s3)c2)C1
InChIInChI=1S/C22H29N5O2S/c1-15-5-3-11-27(14-15)12-4-10-23-19(28)17-6-2-7-18(13-17)24-20(29)22-26-25-21(30-22)16-8-9-16/h2,6-7,13,15-16H,3-5,8-12,14H2,1H3,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyJCTGMJVJIZMMBW-HNNXBMFYSA-N
MW427.57 g/mol
LogP3.52
Rot. Bonds8

About 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871107) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871107
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(C4CC4)s3)c2)C1
InChIInChI=1S/C22H29N5O2S/c1-15-5-3-11-27(14-15)12-4-10-23-19(28)17-6-2-7-18(13-17)24-20(29)22-26-25-21(30-22)16-8-9-16/h2,6-7,13,15-16H,3-5,8-12,14H2,1H3,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyJCTGMJVJIZMMBW-HNNXBMFYSA-N
XLogP3.52
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.52
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-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330099
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(methylsulfamoyl)benzamide
CID 133231319
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354692

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871107) is 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H]1CCCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(C4CC4)s3)c2)C1.
What is the InChIKey of 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JCTGMJVJIZMMBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15-5-3-11-27(14-15)12-4-10-23-19(28)17-6-2-7-18(13-17)24-20(29)22-26-25-21(30-22)16-8-9-16/h2,6-7,13,15-16H,3-5,8-12,14H2,1H3,(H,23,28)(H,24,29)/t15-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).