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

C21H23N5O3S2 — CID 172572602

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cnc(C3(N4CCOCC4)CCC3)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C21H23N5O3S2/c1-14-3-4-16(19-18(14)15(11-22)12-23-19)25-31(27,28)17-13-24-20(30-17)21(5-2-6-21)26-7-9-29-10-8-26/h3-4,12-13,23,25H,2,5-10H2,1H3
InChIKeyRJTGRGYIYKQFAO-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.32
Rot. Bonds5

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

N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide (PubChem CID 172572602) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide
PubChem CID172572602
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cnc(C3(N4CCOCC4)CCC3)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C21H23N5O3S2/c1-14-3-4-16(19-18(14)15(11-22)12-23-19)25-31(27,28)17-13-24-20(30-17)21(5-2-6-21)26-7-9-29-10-8-26/h3-4,12-13,23,25H,2,5-10H2,1H3
InChIKeyRJTGRGYIYKQFAO-UHFFFAOYSA-N
XLogP3.32
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide (CID 172572602) is N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide is Cc1ccc(NS(=O)(=O)c2cnc(C3(N4CCOCC4)CCC3)s2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide?
The InChIKey is RJTGRGYIYKQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-14-3-4-16(19-18(14)15(11-22)12-23-19)25-31(27,28)17-13-24-20(30-17)21(5-2-6-21)26-7-9-29-10-8-26/h3-4,12-13,23,25H,2,5-10H2,1H3.
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 3.32, 5 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)-2-(1-morpholin-4-ylcyclobutyl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 172572602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).