4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine

C15H17N3S — CID 623176

IUPAC4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
SMILESc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIInChI=1S/C15H17N3S/c1-3-7-12(8-4-1)13-11-19-15(17-13)18-14-9-5-2-6-10-16-14/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,17,18)
InChIKeyAXONBKLGUAWURH-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.19
Rot. Bonds2

About 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine

4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 623176) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
PubChem CID623176
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
SMILESc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIInChI=1S/C15H17N3S/c1-3-7-12(8-4-1)13-11-19-15(17-13)18-14-9-5-2-6-10-16-14/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,17,18)
InChIKeyAXONBKLGUAWURH-UHFFFAOYSA-N
XLogP4.19
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine (CID 623176) is 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine is c1ccc(-c2csc(NC3=NCCCCC3)n2)cc1.
What is the InChIKey of 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is AXONBKLGUAWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-3-7-12(8-4-1)13-11-19-15(17-13)18-14-9-5-2-6-10-16-14/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,17,18).
What are the key properties of 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 271.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).