2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole

C14H23N3S — CID 79926250

IUPAC2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
SMILESc1csc(CCN2CCCN3CCCCC3C2)n1
InChIInChI=1S/C14H23N3S/c1-2-8-17-9-3-7-16(12-13(17)4-1)10-5-14-15-6-11-18-14/h6,11,13H,1-5,7-10,12H2
InChIKeyLNSZNWLTEOQXSZ-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.25
Rot. Bonds3

About 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole

2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole (PubChem CID 79926250) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
PubChem CID79926250
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
SMILESc1csc(CCN2CCCN3CCCCC3C2)n1
InChIInChI=1S/C14H23N3S/c1-2-8-17-9-3-7-16(12-13(17)4-1)10-5-14-15-6-11-18-14/h6,11,13H,1-5,7-10,12H2
InChIKeyLNSZNWLTEOQXSZ-UHFFFAOYSA-N
XLogP2.25
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole (CID 79926250) is 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole is c1csc(CCN2CCCN3CCCCC3C2)n1.
What is the InChIKey of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The InChIKey is LNSZNWLTEOQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-2-8-17-9-3-7-16(12-13(17)4-1)10-5-14-15-6-11-18-14/h6,11,13H,1-5,7-10,12H2.
What are the key properties of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole has a molecular weight of 265.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 79926250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).