N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide

C22H25N5O3S2 — CID 174356412

IUPACN-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide
SMILESCCc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(NS(C)(=O)=O)cccc43)c2)n1
InChIInChI=1S/C22H25N5O3S2/c1-4-20-24-22(31-25-20)15-9-8-14(2)18(12-15)23-13-21(28)27-11-10-16-17(26-32(3,29)30)6-5-7-19(16)27/h5-9,12,23,26H,4,10-11,13H2,1-3H3
InChIKeyRITBMMDRHSCLPW-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.45
Rot. Bonds7

About N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide

N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide (PubChem CID 174356412) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide
PubChem CID174356412
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide
SMILESCCc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(NS(C)(=O)=O)cccc43)c2)n1
InChIInChI=1S/C22H25N5O3S2/c1-4-20-24-22(31-25-20)15-9-8-14(2)18(12-15)23-13-21(28)27-11-10-16-17(26-32(3,29)30)6-5-7-19(16)27/h5-9,12,23,26H,4,10-11,13H2,1-3H3
InChIKeyRITBMMDRHSCLPW-UHFFFAOYSA-N
XLogP3.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide (CID 174356412) is N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide is CCc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(NS(C)(=O)=O)cccc43)c2)n1.
What is the InChIKey of N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide?
The InChIKey is RITBMMDRHSCLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-4-20-24-22(31-25-20)15-9-8-14(2)18(12-15)23-13-21(28)27-11-10-16-17(26-32(3,29)30)6-5-7-19(16)27/h5-9,12,23,26H,4,10-11,13H2,1-3H3.
What are the key properties of N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide?
N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide has a molecular weight of 471.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylanilino]acetyl]-2,3-dihydroindol-4-yl]methanesulfonamide is sourced from PubChem (CID 174356412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).