3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide

C14H17BrN2S — CID 18531494

IUPAC3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide
SMILESBr.Cc1ccc(C2=CSC3=NCCCCN23)cc1
InChIInChI=1S/C14H16N2S.BrH/c1-11-4-6-12(7-5-11)13-10-17-14-15-8-2-3-9-16(13)14;/h4-7,10H,2-3,8-9H2,1H3;1H
InChIKeyQQEISLAIEZOMDX-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.07
Rot. Bonds1

About 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide

3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide (PubChem CID 18531494) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide
PubChem CID18531494
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide
SMILESBr.Cc1ccc(C2=CSC3=NCCCCN23)cc1
InChIInChI=1S/C14H16N2S.BrH/c1-11-4-6-12(7-5-11)13-10-17-14-15-8-2-3-9-16(13)14;/h4-7,10H,2-3,8-9H2,1H3;1H
InChIKeyQQEISLAIEZOMDX-UHFFFAOYSA-N
XLogP4.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide?
The IUPAC name of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide (CID 18531494) is 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide.
What is the SMILES notation for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide?
The canonical SMILES for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide is Br.Cc1ccc(C2=CSC3=NCCCCN23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide?
The InChIKey is QQEISLAIEZOMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S.BrH/c1-11-4-6-12(7-5-11)13-10-17-14-15-8-2-3-9-16(13)14;/h4-7,10H,2-3,8-9H2,1H3;1H.
What are the key properties of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide?
3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide has a molecular weight of 325.27 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;hydrobromide is sourced from PubChem (CID 18531494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).