[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

C21H27N3O4S2 — CID 174722130

IUPAC[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCC1CSC(c2cc3cc(S(C)(=O)=O)cc(C4(C)CCCC4)c3n2N)=N1
InChIInChI=1S/C21H27N3O4S2/c1-13(25)28-11-15-12-29-20(23-15)18-9-14-8-16(30(3,26)27)10-17(19(14)24(18)22)21(2)6-4-5-7-21/h8-10,15H,4-7,11-12,22H2,1-3H3
InChIKeyKGPVOMUFZPSHCP-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.02
Rot. Bonds5

About [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate

[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (PubChem CID 174722130) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
PubChem CID174722130
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCC1CSC(c2cc3cc(S(C)(=O)=O)cc(C4(C)CCCC4)c3n2N)=N1
InChIInChI=1S/C21H27N3O4S2/c1-13(25)28-11-15-12-29-20(23-15)18-9-14-8-16(30(3,26)27)10-17(19(14)24(18)22)21(2)6-4-5-7-21/h8-10,15H,4-7,11-12,22H2,1-3H3
InChIKeyKGPVOMUFZPSHCP-UHFFFAOYSA-N
XLogP3.02
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate (CID 174722130) is [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is CC(=O)OCC1CSC(c2cc3cc(S(C)(=O)=O)cc(C4(C)CCCC4)c3n2N)=N1.
What is the InChIKey of [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is KGPVOMUFZPSHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-13(25)28-11-15-12-29-20(23-15)18-9-14-8-16(30(3,26)27)10-17(19(14)24(18)22)21(2)6-4-5-7-21/h8-10,15H,4-7,11-12,22H2,1-3H3.
What are the key properties of [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate?
[2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 449.60 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-7-(1-methylcyclopentyl)-5-methylsulfonylindol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 174722130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).