2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole

C13H18N4OS — CID 118738887

IUPAC2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole
SMILESCc1nc(COCC2CNCc3nccn3C2)cs1
InChIInChI=1S/C13H18N4OS/c1-10-16-12(9-19-10)8-18-7-11-4-14-5-13-15-2-3-17(13)6-11/h2-3,9,11,14H,4-8H2,1H3
InChIKeyCEFYNIYSYDXNSF-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.58
Rot. Bonds4

About 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole

2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole (PubChem CID 118738887) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole
PubChem CID118738887
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole
SMILESCc1nc(COCC2CNCc3nccn3C2)cs1
InChIInChI=1S/C13H18N4OS/c1-10-16-12(9-19-10)8-18-7-11-4-14-5-13-15-2-3-17(13)6-11/h2-3,9,11,14H,4-8H2,1H3
InChIKeyCEFYNIYSYDXNSF-UHFFFAOYSA-N
XLogP1.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole?
The IUPAC name of 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole (CID 118738887) is 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole is Cc1nc(COCC2CNCc3nccn3C2)cs1.
What is the InChIKey of 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole?
The InChIKey is CEFYNIYSYDXNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-16-12(9-19-10)8-18-7-11-4-14-5-13-15-2-3-17(13)6-11/h2-3,9,11,14H,4-8H2,1H3.
What are the key properties of 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole?
2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole has a molecular weight of 278.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 118738887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).