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

C18H18N6O3S2 — CID 171664622

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2nc(C(=O)N3CCNCC3)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C18H18N6O3S2/c1-11-2-3-13(16-15(11)12(8-19)9-21-16)23-29(26,27)18-22-14(10-28-18)17(25)24-6-4-20-5-7-24/h2-3,9-10,20-21,23H,4-7H2,1H3
InChIKeyBEYCJLRHQLOACU-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.65
Rot. Bonds4

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

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide (PubChem CID 171664622) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
PubChem CID171664622
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2nc(C(=O)N3CCNCC3)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C18H18N6O3S2/c1-11-2-3-13(16-15(11)12(8-19)9-21-16)23-29(26,27)18-22-14(10-28-18)17(25)24-6-4-20-5-7-24/h2-3,9-10,20-21,23H,4-7H2,1H3
InChIKeyBEYCJLRHQLOACU-UHFFFAOYSA-N
XLogP1.65
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide (CID 171664622) is N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2nc(C(=O)N3CCNCC3)cs2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
The InChIKey is BEYCJLRHQLOACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-11-2-3-13(16-15(11)12(8-19)9-21-16)23-29(26,27)18-22-14(10-28-18)17(25)24-6-4-20-5-7-24/h2-3,9-10,20-21,23H,4-7H2,1H3.
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide has a molecular weight of 430.52 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 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)-4-(piperazine-1-carbonyl)-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 171664622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).