2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C14H21N5O2S — CID 91922429

IUPAC2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1scnc1C)CC2
InChIInChI=1S/C14H21N5O2S/c1-11-12(22-10-15-11)9-17-4-3-13-16-19(7-8-21-2)14(20)18(13)6-5-17/h10H,3-9H2,1-2H3
InChIKeyZDXZXIVVHAESCD-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.51
Rot. Bonds5

About 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922429) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922429
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1scnc1C)CC2
InChIInChI=1S/C14H21N5O2S/c1-11-12(22-10-15-11)9-17-4-3-13-16-19(7-8-21-2)14(20)18(13)6-5-17/h10H,3-9H2,1-2H3
InChIKeyZDXZXIVVHAESCD-UHFFFAOYSA-N
XLogP0.51
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922429) is 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COCCn1nc2n(c1=O)CCN(Cc1scnc1C)CC2.
What is the InChIKey of 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ZDXZXIVVHAESCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-11-12(22-10-15-11)9-17-4-3-13-16-19(7-8-21-2)14(20)18(13)6-5-17/h10H,3-9H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 323.42 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).