(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C17H24N6OS — CID 39984969

IUPAC(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H24N6OS/c1-2-13-15(25-21-18-13)17(24)22-9-6-7-12(11-22)16-20-19-14-8-4-3-5-10-23(14)16/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyHDWNKSNMVBWMBV-LBPRGKRZSA-N
MW360.49 g/mol
LogP2.44
Rot. Bonds3

About (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 39984969) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID39984969
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H24N6OS/c1-2-13-15(25-21-18-13)17(24)22-9-6-7-12(11-22)16-20-19-14-8-4-3-5-10-23(14)16/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyHDWNKSNMVBWMBV-LBPRGKRZSA-N
XLogP2.44
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(4-ethylthiadiazole-5-carbonyl)piperidine-3-carboxylate
CID 78919199
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 120984548
2-[1-(4-ethylthiadiazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 65206136
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 65206261
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 39984969) is (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is CCc1nnsc1C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is HDWNKSNMVBWMBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-2-13-15(25-21-18-13)17(24)22-9-6-7-12(11-22)16-20-19-14-8-4-3-5-10-23(14)16/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 360.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 39984969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).