4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole

C14H17N3S — CID 65168905

IUPAC4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
SMILESCc1nc(N2CCNCc3ccccc32)sc1C
InChIInChI=1S/C14H17N3S/c1-10-11(2)18-14(16-10)17-8-7-15-9-12-5-3-4-6-13(12)17/h3-6,15H,7-9H2,1-2H3
InChIKeyGOIRKCBSGCKJFZ-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.00
Rot. Bonds1

About 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole

4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole (PubChem CID 65168905) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
PubChem CID65168905
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
SMILESCc1nc(N2CCNCc3ccccc32)sc1C
InChIInChI=1S/C14H17N3S/c1-10-11(2)18-14(16-10)17-8-7-15-9-12-5-3-4-6-13(12)17/h3-6,15H,7-9H2,1-2H3
InChIKeyGOIRKCBSGCKJFZ-UHFFFAOYSA-N
XLogP3.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole (CID 65168905) is 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole is Cc1nc(N2CCNCc3ccccc32)sc1C.
What is the InChIKey of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole?
The InChIKey is GOIRKCBSGCKJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-11(2)18-14(16-10)17-8-7-15-9-12-5-3-4-6-13(12)17/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole?
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole has a molecular weight of 259.38 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole is sourced from PubChem (CID 65168905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).