6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

C16H23N3OS — CID 23554545

IUPAC6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CC3CCC2C3)CCc2ncsc21
InChIInChI=1S/C16H23N3OS/c1-17-14-15-13(18-9-21-15)4-5-19(16(14)20)8-12-7-10-2-3-11(12)6-10/h9-12,14,17H,2-8H2,1H3
InChIKeyZBMQUSQMPPMXIB-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.22
Rot. Bonds3

About 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23554545) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23554545
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CC3CCC2C3)CCc2ncsc21
InChIInChI=1S/C16H23N3OS/c1-17-14-15-13(18-9-21-15)4-5-19(16(14)20)8-12-7-10-2-3-11(12)6-10/h9-12,14,17H,2-8H2,1H3
InChIKeyZBMQUSQMPPMXIB-UHFFFAOYSA-N
XLogP2.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23554545) is 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CC3CCC2C3)CCc2ncsc21.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is ZBMQUSQMPPMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-17-14-15-13(18-9-21-15)4-5-19(16(14)20)8-12-7-10-2-3-11(12)6-10/h9-12,14,17H,2-8H2,1H3.
What are the key properties of 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 305.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).