3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

C24H25N7O3S2 — CID 22710887

IUPAC3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(N)C5)C(CCC#N)C3)cc2c1
InChIInChI=1S/C24H25N7O3S2/c1-2-15-5-6-18-16(10-15)11-22(28-18)36(33,34)30-8-9-31(17(14-30)4-3-7-25)24(32)23-29-19-12-21(26)27-13-20(19)35-23/h1,5-6,10-11,17,21,27-28H,3-4,8-9,12-14,26H2
InChIKeyAJDWQQWYHYGBEO-UHFFFAOYSA-N
MW523.64 g/mol
LogP1.36
Rot. Bonds5

About 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile

3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (PubChem CID 22710887) has the molecular formula C24H25N7O3S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
PubChem CID22710887
Molecular FormulaC24H25N7O3S2
Molecular Weight523.64 g/mol
Exact Mass523.15
IUPAC Name3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(N)C5)C(CCC#N)C3)cc2c1
InChIInChI=1S/C24H25N7O3S2/c1-2-15-5-6-18-16(10-15)11-22(28-18)36(33,34)30-8-9-31(17(14-30)4-3-7-25)24(32)23-29-19-12-21(26)27-13-20(19)35-23/h1,5-6,10-11,17,21,27-28H,3-4,8-9,12-14,26H2
InChIKeyAJDWQQWYHYGBEO-UHFFFAOYSA-N
XLogP1.36
TPSA148.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The IUPAC name of 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile (CID 22710887) is 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The canonical SMILES for 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(N)C5)C(CCC#N)C3)cc2c1.
What is the InChIKey of 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
The InChIKey is AJDWQQWYHYGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S2/c1-2-15-5-6-18-16(10-15)11-22(28-18)36(33,34)30-8-9-31(17(14-30)4-3-7-25)24(32)23-29-19-12-21(26)27-13-20(19)35-23/h1,5-6,10-11,17,21,27-28H,3-4,8-9,12-14,26H2.
What are the key properties of 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile?
3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile has a molecular weight of 523.64 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22710887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).