2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole

C14H15N5S — CID 29257184

IUPAC2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCc4nncn4CC3)nc2c1
InChIInChI=1S/C14H15N5S/c1-2-4-12-11(3-1)16-14(20-12)9-18-6-5-13-17-15-10-19(13)8-7-18/h1-4,10H,5-9H2
InChIKeyOOBCQUKEKHIXDG-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.95
Rot. Bonds2

About 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole

2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole (PubChem CID 29257184) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole
PubChem CID29257184
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCc4nncn4CC3)nc2c1
InChIInChI=1S/C14H15N5S/c1-2-4-12-11(3-1)16-14(20-12)9-18-6-5-13-17-15-10-19(13)8-7-18/h1-4,10H,5-9H2
InChIKeyOOBCQUKEKHIXDG-UHFFFAOYSA-N
XLogP1.95
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29217251
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 133421971
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole (CID 29257184) is 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole is c1ccc2sc(CN3CCc4nncn4CC3)nc2c1.
What is the InChIKey of 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole?
The InChIKey is OOBCQUKEKHIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-4-12-11(3-1)16-14(20-12)9-18-6-5-13-17-15-10-19(13)8-7-18/h1-4,10H,5-9H2.
What are the key properties of 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole?
2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole has a molecular weight of 285.38 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 29257184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).