2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide

C27H36N6O3S3 — CID 143661018

IUPAC2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide
SMILESCCN1CCN(CC(=O)N(C)C)CC1.CN(c1cccc2cc(-c3nccs3)[nH]c12)S(=O)(=O)C1=CC=CCS1
InChIInChI=1S/C17H15N3O2S3.C10H21N3O/c1-20(25(21,22)15-7-2-3-9-23-15)14-6-4-5-12-11-13(19-16(12)14)17-18-8-10-24-17;1-4-12-5-7-13(8-6-12)9-10(14)11(2)3/h2-8,10-11,19H,9H2,1H3;4-9H2,1-3H3
InChIKeyZCQXQVIJZOQWLU-UHFFFAOYSA-N
MW588.83 g/mol
LogP3.91
Rot. Bonds7

About 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide

2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide (PubChem CID 143661018) has the molecular formula C27H36N6O3S3 and a molecular weight of 588.83 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide
PubChem CID143661018
Molecular FormulaC27H36N6O3S3
Molecular Weight588.83 g/mol
Exact Mass588.20
IUPAC Name2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide
SMILESCCN1CCN(CC(=O)N(C)C)CC1.CN(c1cccc2cc(-c3nccs3)[nH]c12)S(=O)(=O)C1=CC=CCS1
InChIInChI=1S/C17H15N3O2S3.C10H21N3O/c1-20(25(21,22)15-7-2-3-9-23-15)14-6-4-5-12-11-13(19-16(12)14)17-18-8-10-24-17;1-4-12-5-7-13(8-6-12)9-10(14)11(2)3/h2-8,10-11,19H,9H2,1H3;4-9H2,1-3H3
InChIKeyZCQXQVIJZOQWLU-UHFFFAOYSA-N
XLogP3.91
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide with MolForge

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Related Compounds

3-[methyl-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]amino]sulfanylthiophene-2-carboxylic acid
CID 126635145
2-(1,3-thiazol-2-yl)-N-(2H-thiopyran-6-ylsulfanyl)-1H-indol-7-amine
CID 143310673
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
N,3-dimethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-2,3-dihydrothiophene-5-sulfonamide
CID 163707494
N,N-dimethyl-2-[4-[[2-[7-(propan-2-ylamino)-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 67766163
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
N-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075
N-methyl-N-[2-[(2-morpholin-4-ylethylamino)methyl]thiophen-3-yl]sulfanyl-2-(1,3-thiazol-2-yl)-1H-indol-7-amine
CID 126635156
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
CID 67487249
methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 57476138
ethyl 7-[methyl-(1-methylimidazol-2-yl)sulfonylamino]-1H-indole-2-carboxylate
CID 59135753
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide (CID 143661018) is 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide is CCN1CCN(CC(=O)N(C)C)CC1.CN(c1cccc2cc(-c3nccs3)[nH]c12)S(=O)(=O)C1=CC=CCS1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide?
The InChIKey is ZCQXQVIJZOQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S3.C10H21N3O/c1-20(25(21,22)15-7-2-3-9-23-15)14-6-4-5-12-11-13(19-16(12)14)17-18-8-10-24-17;1-4-12-5-7-13(8-6-12)9-10(14)11(2)3/h2-8,10-11,19H,9H2,1H3;4-9H2,1-3H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide?
2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide has a molecular weight of 588.83 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-N,N-dimethylacetamide;N-methyl-N-[2-(1,3-thiazol-2-yl)-1H-indol-7-yl]-2H-thiopyran-6-sulfonamide is sourced from PubChem (CID 143661018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).