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

C12H14N4OS — CID 23554493

IUPAC8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccc[nH]2)CCc2ncsc21
InChIInChI=1S/C12H14N4OS/c1-13-10-11-8(15-7-18-11)4-6-16(12(10)17)9-3-2-5-14-9/h2-3,5,7,10,13-14H,4,6H2,1H3
InChIKeyVCDNSPKLUAXEIJ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.32
Rot. Bonds2

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

8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23554493) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23554493
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccc[nH]2)CCc2ncsc21
InChIInChI=1S/C12H14N4OS/c1-13-10-11-8(15-7-18-11)4-6-16(12(10)17)9-3-2-5-14-9/h2-3,5,7,10,13-14H,4,6H2,1H3
InChIKeyVCDNSPKLUAXEIJ-UHFFFAOYSA-N
XLogP1.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23554493) is 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2ccc[nH]2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is VCDNSPKLUAXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-13-10-11-8(15-7-18-11)4-6-16(12(10)17)9-3-2-5-14-9/h2-3,5,7,10,13-14H,4,6H2,1H3.
What are the key properties of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 262.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).