3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide

C20H24N6OS — CID 110385943

IUPAC3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1nn2c(C3CC3)nnc2s1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H24N6OS/c27-17(21-15-6-8-16(9-7-15)25-12-2-1-3-13-25)10-11-18-24-26-19(14-4-5-14)22-23-20(26)28-18/h6-9,14H,1-5,10-13H2,(H,21,27)
InChIKeyNNXKJTSBGNVYPE-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.62
Rot. Bonds6

About 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide

3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 110385943) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID110385943
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1nn2c(C3CC3)nnc2s1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H24N6OS/c27-17(21-15-6-8-16(9-7-15)25-12-2-1-3-13-25)10-11-18-24-26-19(14-4-5-14)22-23-20(26)28-18/h6-9,14H,1-5,10-13H2,(H,21,27)
InChIKeyNNXKJTSBGNVYPE-UHFFFAOYSA-N
XLogP3.62
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110385926
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(2,3-dimethylphenyl)propanamide
CID 110385893
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 110425993
3-(4-methyl-1,3-thiazol-2-yl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110388522
3-(cyclopentylamino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109013734
N-(4-pyrrolidin-1-ylphenyl)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 110335310
N-(4-piperidin-1-ylphenyl)-3-(1,3-thiazol-4-yl)propanamide
CID 110679526
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 43701399
3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 18165019
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-2-phenoxyacetamide
CID 110401241

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide (CID 110385943) is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide is O=C(CCc1nn2c(C3CC3)nnc2s1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is NNXKJTSBGNVYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c27-17(21-15-6-8-16(9-7-15)25-12-2-1-3-13-25)10-11-18-24-26-19(14-4-5-14)22-23-20(26)28-18/h6-9,14H,1-5,10-13H2,(H,21,27).
What are the key properties of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 110385943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).