8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

C14H21N3OS2 — CID 23554653

IUPAC8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCSCC2)CCc2ncsc21
InChIInChI=1S/C14H21N3OS2/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10/h9-10,12,15H,2-8H2,1H3
InChIKeyUHCXAWLJTBYXSK-UHFFFAOYSA-N
MW311.48 g/mol
LogP1.93
Rot. Bonds3

About 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23554653) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23554653
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCSCC2)CCc2ncsc21
InChIInChI=1S/C14H21N3OS2/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10/h9-10,12,15H,2-8H2,1H3
InChIKeyUHCXAWLJTBYXSK-UHFFFAOYSA-N
XLogP1.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23554653) is 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCSCC2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is UHCXAWLJTBYXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10/h9-10,12,15H,2-8H2,1H3.
What are the key properties of 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 311.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).