N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide

C19H20N6O3S2 — CID 170949383

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ncc(C(=O)N3CCN(C)CC3)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C19H20N6O3S2/c1-12-3-4-14(17-16(12)13(9-20)10-21-17)23-30(27,28)19-22-11-15(29-19)18(26)25-7-5-24(2)6-8-25/h3-4,10-11,21,23H,5-8H2,1-2H3
InChIKeyANBUMJYCLKPQKG-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.99
Rot. Bonds4

About N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide

N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide (PubChem CID 170949383) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
PubChem CID170949383
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ncc(C(=O)N3CCN(C)CC3)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C19H20N6O3S2/c1-12-3-4-14(17-16(12)13(9-20)10-21-17)23-30(27,28)19-22-11-15(29-19)18(26)25-7-5-24(2)6-8-25/h3-4,10-11,21,23H,5-8H2,1-2H3
InChIKeyANBUMJYCLKPQKG-UHFFFAOYSA-N
XLogP1.99
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
CID 171664622
2-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-1,3-thiazole-4-carboxamide
CID 171055458
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-methylpiperidin-3-yl)-1,3-thiazole-5-sulfonamide
CID 172572416
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfonamide
CID 170949375
3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide
CID 155193590
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide
CID 172572602
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-methyl-1,2-thiazole-5-sulfonamide
CID 171055436
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(2-ethylsulfanylethoxy)-1,3-thiazole-5-sulfonamide
CID 177318952
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-fluoro-2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155708776
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide (CID 170949383) is N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2ncc(C(=O)N3CCN(C)CC3)s2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The InChIKey is ANBUMJYCLKPQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-12-3-4-14(17-16(12)13(9-20)10-21-17)23-30(27,28)19-22-11-15(29-19)18(26)25-7-5-24(2)6-8-25/h3-4,10-11,21,23H,5-8H2,1-2H3.
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methyl-1H-indol-7-yl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 170949383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).