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

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

3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide (PubChem CID 139897564) has the molecular formula C27H32N6O4S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name	3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide
PubChem CID	139897564
Molecular Formula	C27H32N6O4S2
Molecular Weight	568.73 g/mol
Exact Mass	568.19
IUPAC Name	3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide
SMILES	C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CCC(=O)N(C)C)C3)cc2c1
InChI	InChI=1S/C27H32N6O4S2/c1-5-18-6-8-21-19(14-18)15-24(28-21)39(36,37)32-12-13-33(20(16-32)7-9-25(34)30(2)3)27(35)26-29-22-10-11-31(4)17-23(22)38-26/h1,6,8,14-15,20,28H,7,9-13,16-17H2,2-4H3
InChIKey	GJMSEAPOFBNXJM-UHFFFAOYSA-N
XLogP	1.98
TPSA	109.92 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide (CID 139897564) is 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CCC(=O)N(C)C)C3)cc2c1.

What is the InChIKey of 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide?

The InChIKey is GJMSEAPOFBNXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S2/c1-5-18-6-8-21-19(14-18)15-24(28-21)39(36,37)32-12-13-33(20(16-32)7-9-25(34)30(2)3)27(35)26-29-22-10-11-31(4)17-23(22)38-26/h1,6,8,14-15,20,28H,7,9-13,16-17H2,2-4H3.

What are the key properties of 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide?

3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 568.73 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 139897564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).