(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one

C14H21N5OS — CID 95559821

IUPAC(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one
SMILESCCCN1C[C@@H](c2nn3c(C(C)C)nnc3s2)CCC1=O
InChIInChI=1S/C14H21N5OS/c1-4-7-18-8-10(5-6-11(18)20)13-17-19-12(9(2)3)15-16-14(19)21-13/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNVVDCBVJUIZRDC-JTQLQIEISA-N
MW307.42 g/mol
LogP2.43
Rot. Bonds4

About (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one

(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one (PubChem CID 95559821) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one
PubChem CID95559821
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one
SMILESCCCN1C[C@@H](c2nn3c(C(C)C)nnc3s2)CCC1=O
InChIInChI=1S/C14H21N5OS/c1-4-7-18-8-10(5-6-11(18)20)13-17-19-12(9(2)3)15-16-14(19)21-13/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNVVDCBVJUIZRDC-JTQLQIEISA-N
XLogP2.43
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 56918107
3-propan-2-yl-6-[(1-propylpiperidin-4-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56877718
6-[(2S)-oxolan-2-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95559024
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95509767
1-butyl-5-(2-methylpropyl)piperidin-2-one
CID 139951244
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 82476752
1-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114354591
5,6-ditert-butyl-1-propylazepan-2-one
CID 59996889
1-butyl-5-propan-2-ylpiperidin-2-one
CID 139951242
(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione
CID 95525342
1-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
CID 114354571

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one?
The IUPAC name of (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one (CID 95559821) is (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one?
The canonical SMILES for (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one is CCCN1C[C@@H](c2nn3c(C(C)C)nnc3s2)CCC1=O.
What is the InChIKey of (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one?
The InChIKey is NVVDCBVJUIZRDC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N5OS/c1-4-7-18-8-10(5-6-11(18)20)13-17-19-12(9(2)3)15-16-14(19)21-13/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one?
(5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one has a molecular weight of 307.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one is sourced from PubChem (CID 95559821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).