2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C16H14N4OS — CID 50959313

IUPAC2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3nc(-c4ccccc4)cs3)nc21
InChIInChI=1S/C16H14N4OS/c21-15-13-11(7-4-8-17-15)18-14(20-13)16-19-12(9-22-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,20)
InChIKeyZWRPDKZKMJLMJL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50959313) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50959313
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3nc(-c4ccccc4)cs3)nc21
InChIInChI=1S/C16H14N4OS/c21-15-13-11(7-4-8-17-15)18-14(20-13)16-19-12(9-22-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,20)
InChIKeyZWRPDKZKMJLMJL-UHFFFAOYSA-N
XLogP2.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50959313) is 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(-c3nc(-c4ccccc4)cs3)nc21.
What is the InChIKey of 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is ZWRPDKZKMJLMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-15-13-11(7-4-8-17-15)18-14(20-13)16-19-12(9-22-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,20).
What are the key properties of 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 310.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50959313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).