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

C13H16N4OS — CID 72854740

IUPAC2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1ncsc1CCc1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C13H16N4OS/c1-8-10(19-7-15-8)4-5-11-16-9-3-2-6-14-13(18)12(9)17-11/h7H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFYVGEMFUJFIOSY-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.64
Rot. Bonds3

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

2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72854740) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72854740
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1ncsc1CCc1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C13H16N4OS/c1-8-10(19-7-15-8)4-5-11-16-9-3-2-6-14-13(18)12(9)17-11/h7H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFYVGEMFUJFIOSY-UHFFFAOYSA-N
XLogP1.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72854740) is 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is Cc1ncsc1CCc1nc2c([nH]1)CCCNC2=O.
What is the InChIKey of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is FYVGEMFUJFIOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-10(19-7-15-8)4-5-11-16-9-3-2-6-14-13(18)12(9)17-11/h7H,2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 276.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72854740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).