3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol

C13H16N2OS — CID 5153296

IUPAC3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol
SMILESOC1(c2ccccc2)CSC2=NCCCCN21
InChIInChI=1S/C13H16N2OS/c16-13(11-6-2-1-3-7-11)10-17-12-14-8-4-5-9-15(12)13/h1-3,6-7,16H,4-5,8-10H2
InChIKeyJPNYNSWQHIRATR-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.03
Rot. Bonds1

About 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol

3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol (PubChem CID 5153296) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol.

Molecular Properties

Compound Name3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol
PubChem CID5153296
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol
SMILESOC1(c2ccccc2)CSC2=NCCCCN21
InChIInChI=1S/C13H16N2OS/c16-13(11-6-2-1-3-7-11)10-17-12-14-8-4-5-9-15(12)13/h1-3,6-7,16H,4-5,8-10H2
InChIKeyJPNYNSWQHIRATR-UHFFFAOYSA-N
XLogP2.03
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol?
The IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol (CID 5153296) is 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol.
What is the SMILES notation for 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol?
The canonical SMILES for 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol is OC1(c2ccccc2)CSC2=NCCCCN21.
What is the InChIKey of 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol?
The InChIKey is JPNYNSWQHIRATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-13(11-6-2-1-3-7-11)10-17-12-14-8-4-5-9-15(12)13/h1-3,6-7,16H,4-5,8-10H2.
What are the key properties of 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol?
3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol has a molecular weight of 248.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,6,7,8-tetrahydro-2H-[1,3]thiazolo[3,2-a][1,3]diazepin-3-ol is sourced from PubChem (CID 5153296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).