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

C25H29N7O4S2 — CID 139897838

IUPAC2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(N)CC5)C(CC(=O)N(C)C)C3)cc2c1
InChIInChI=1S/C25H29N7O4S2/c1-4-16-5-6-19-17(11-16)12-22(27-19)38(35,36)31-9-10-32(18(14-31)13-23(33)29(2)3)25(34)24-28-20-7-8-30(26)15-21(20)37-24/h1,5-6,11-12,18,27H,7-10,13-15,26H2,2-3H3
InChIKeyCSVWEBVIMLMHPD-UHFFFAOYSA-N
MW555.69 g/mol
LogP0.83
Rot. Bonds5

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

2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 139897838) has the molecular formula C25H29N7O4S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
PubChem CID139897838
Molecular FormulaC25H29N7O4S2
Molecular Weight555.69 g/mol
Exact Mass555.17
IUPAC Name2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(N)CC5)C(CC(=O)N(C)C)C3)cc2c1
InChIInChI=1S/C25H29N7O4S2/c1-4-16-5-6-19-17(11-16)12-22(27-19)38(35,36)31-9-10-32(18(14-31)13-23(33)29(2)3)25(34)24-28-20-7-8-30(26)15-21(20)37-24/h1,5-6,11-12,18,27H,7-10,13-15,26H2,2-3H3
InChIKeyCSVWEBVIMLMHPD-UHFFFAOYSA-N
XLogP0.83
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (CID 139897838) is 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(N)CC5)C(CC(=O)N(C)C)C3)cc2c1.
What is the InChIKey of 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is CSVWEBVIMLMHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S2/c1-4-16-5-6-19-17(11-16)12-22(27-19)38(35,36)31-9-10-32(18(14-31)13-23(33)29(2)3)25(34)24-28-20-7-8-30(26)15-21(20)37-24/h1,5-6,11-12,18,27H,7-10,13-15,26H2,2-3H3.
What are the key properties of 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 555.69 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 139897838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).