1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one

C22H28N4O3S2 — CID 146610927

IUPAC1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one
SMILESCC1CCc2cc3c(c(N4CCNS(=O)(c5cnc(C(C)(C)O)s5)=NC4=O)c21)CCC3
InChIInChI=1S/C22H28N4O3S2/c1-13-7-8-15-11-14-5-4-6-16(14)19(18(13)15)26-10-9-24-31(29,25-21(26)27)17-12-23-20(30-17)22(2,3)28/h11-13,28H,4-10H2,1-3H3,(H,24,25,27,29)
InChIKeyHEFQYZJUXWOTDG-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.88
Rot. Bonds3

About 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one

1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one (PubChem CID 146610927) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one
PubChem CID146610927
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one
SMILESCC1CCc2cc3c(c(N4CCNS(=O)(c5cnc(C(C)(C)O)s5)=NC4=O)c21)CCC3
InChIInChI=1S/C22H28N4O3S2/c1-13-7-8-15-11-14-5-4-6-16(14)19(18(13)15)26-10-9-24-31(29,25-21(26)27)17-12-23-20(30-17)22(2,3)28/h11-13,28H,4-10H2,1-3H3,(H,24,25,27,29)
InChIKeyHEFQYZJUXWOTDG-UHFFFAOYSA-N
XLogP3.88
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one?
The IUPAC name of 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one (CID 146610927) is 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one.
What is the SMILES notation for 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one?
The canonical SMILES for 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one is CC1CCc2cc3c(c(N4CCNS(=O)(c5cnc(C(C)(C)O)s5)=NC4=O)c21)CCC3.
What is the InChIKey of 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one?
The InChIKey is HEFQYZJUXWOTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-13-7-8-15-11-14-5-4-6-16(14)19(18(13)15)26-10-9-24-31(29,25-21(26)27)17-12-23-20(30-17)22(2,3)28/h11-13,28H,4-10H2,1-3H3,(H,24,25,27,29).
What are the key properties of 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one?
1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one has a molecular weight of 460.63 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one is sourced from PubChem (CID 146610927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).