7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C13H15N3OS — CID 97390024

IUPAC7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c([nH]1)CCN(Cc1nccs1)CC2
InChIInChI=1S/C13H15N3OS/c17-12-2-1-10-3-6-16(7-4-11(10)15-12)9-13-14-5-8-18-13/h1-2,5,8H,3-4,6-7,9H2,(H,15,17)
InChIKeyBBIRVGWJSBBASD-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.43
Rot. Bonds2

About 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 97390024) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID97390024
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c([nH]1)CCN(Cc1nccs1)CC2
InChIInChI=1S/C13H15N3OS/c17-12-2-1-10-3-6-16(7-4-11(10)15-12)9-13-14-5-8-18-13/h1-2,5,8H,3-4,6-7,9H2,(H,15,17)
InChIKeyBBIRVGWJSBBASD-UHFFFAOYSA-N
XLogP1.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 97390024) is 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is O=c1ccc2c([nH]1)CCN(Cc1nccs1)CC2.
What is the InChIKey of 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is BBIRVGWJSBBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c17-12-2-1-10-3-6-16(7-4-11(10)15-12)9-13-14-5-8-18-13/h1-2,5,8H,3-4,6-7,9H2,(H,15,17).
What are the key properties of 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 261.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).