[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone

C16H22N6OS — CID 95828788

IUPAC[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN1CCC[C@@H](c2nnc3n2CCN(C(=O)c2cscn2)CC3)C1
InChIInChI=1S/C16H22N6OS/c1-20-5-2-3-12(9-20)15-19-18-14-4-6-21(7-8-22(14)15)16(23)13-10-24-11-17-13/h10-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyLDKYONWRRFTEPD-GFCCVEGCSA-N
MW346.46 g/mol
LogP1.24
Rot. Bonds2

About [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone

[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 95828788) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID95828788
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN1CCC[C@@H](c2nnc3n2CCN(C(=O)c2cscn2)CC3)C1
InChIInChI=1S/C16H22N6OS/c1-20-5-2-3-12(9-20)15-19-18-14-4-6-21(7-8-22(14)15)16(23)13-10-24-11-17-13/h10-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyLDKYONWRRFTEPD-GFCCVEGCSA-N
XLogP1.24
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

2,2-dimethyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260197
[4-(methoxymethyl)phenyl]-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260219
3-cyclopentyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260198
(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260221
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
1-[2-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-oxoethyl]azepan-2-one
CID 92623969
1-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-pyridin-2-ylbutan-1-one
CID 95831007
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260199
[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125027185
(5-fluoro-1-methylindol-2-yl)-[3-[(3R)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 92625186
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone (CID 95828788) is [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone is CN1CCC[C@@H](c2nnc3n2CCN(C(=O)c2cscn2)CC3)C1.
What is the InChIKey of [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is LDKYONWRRFTEPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-20-5-2-3-12(9-20)15-19-18-14-4-6-21(7-8-22(14)15)16(23)13-10-24-11-17-13/h10-12H,2-9H2,1H3/t12-/m1/s1.
What are the key properties of [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone?
[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 346.46 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 95828788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).