10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine

C16H20N4OS — CID 139725050

IUPAC10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine
SMILESCOc1ccc2c(c1)-c1nnc(C3CCNCC3)n1CCS2
InChIInChI=1S/C16H20N4OS/c1-21-12-2-3-14-13(10-12)16-19-18-15(20(16)8-9-22-14)11-4-6-17-7-5-11/h2-3,10-11,17H,4-9H2,1H3
InChIKeyNUUKMOKUWMSELH-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.53
Rot. Bonds2

About 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine

10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine (PubChem CID 139725050) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine.

Molecular Properties

Compound Name10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine
PubChem CID139725050
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine
SMILESCOc1ccc2c(c1)-c1nnc(C3CCNCC3)n1CCS2
InChIInChI=1S/C16H20N4OS/c1-21-12-2-3-14-13(10-12)16-19-18-15(20(16)8-9-22-14)11-4-6-17-7-5-11/h2-3,10-11,17H,4-9H2,1H3
InChIKeyNUUKMOKUWMSELH-UHFFFAOYSA-N
XLogP2.53
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine with MolForge

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Related Compounds

6-methoxy-3-piperidin-4-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 105491253
8-cyclopropyl-3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102791984
6-methoxy-1-piperidin-4-yl-3,4-dihydroisoquinoline
CID 18172389
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
4-(7-methoxy-3,4-dihydronaphthalen-1-yl)piperidine;hydrochloride
CID 139664606
4-(2-fluoro-4-methoxyphenyl)piperidine;hydrochloride
CID 134691223
5-methoxy-2-piperidin-4-yloxy-1,3-benzothiazole;hydrochloride
CID 71779004
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 117153166
4-(6-methoxy-1-benzothiophen-3-yl)piperidine
CID 82374303
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
2-(2,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823914
2-(4-methoxyphenyl)-4,6-dimethyl-5-piperidin-4-ylpyrimidine
CID 115069907

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine?
The IUPAC name of 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine (CID 139725050) is 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine.
What is the SMILES notation for 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine?
The canonical SMILES for 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine is COc1ccc2c(c1)-c1nnc(C3CCNCC3)n1CCS2.
What is the InChIKey of 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine?
The InChIKey is NUUKMOKUWMSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-21-12-2-3-14-13(10-12)16-19-18-15(20(16)8-9-22-14)11-4-6-17-7-5-11/h2-3,10-11,17H,4-9H2,1H3.
What are the key properties of 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine?
10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine has a molecular weight of 316.43 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3-piperidin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzothiazepine is sourced from PubChem (CID 139725050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).