5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C25H27N5O2S — CID 50777111

IUPAC5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)NCCc3c[nH]c4ccc(C)cc34)s2)cc1
InChIInChI=1S/C25H27N5O2S/c1-16-6-9-19(10-7-16)28-24(32)25-30-29-23(33-25)5-3-4-22(31)26-13-12-18-15-27-21-11-8-17(2)14-20(18)21/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyRQAFJIAQSBAIMS-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.57
Rot. Bonds9

About 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50777111) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50777111
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)NCCc3c[nH]c4ccc(C)cc34)s2)cc1
InChIInChI=1S/C25H27N5O2S/c1-16-6-9-19(10-7-16)28-24(32)25-30-29-23(33-25)5-3-4-22(31)26-13-12-18-15-27-21-11-8-17(2)14-20(18)21/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyRQAFJIAQSBAIMS-UHFFFAOYSA-N
XLogP4.57
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320137
5-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320154
5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-3-phenylsulfanylpropanamide
CID 17272014
3-(5-methyl-1H-indol-3-yl)-N-(4-methylsulfanylbutyl)propanamide
CID 71925432
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 4974066
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320347
N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 50787302

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50777111) is 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CCCC(=O)NCCc3c[nH]c4ccc(C)cc34)s2)cc1.
What is the InChIKey of 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RQAFJIAQSBAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-6-9-19(10-7-16)28-24(32)25-30-29-23(33-25)5-3-4-22(31)26-13-12-18-15-27-21-11-8-17(2)14-20(18)21/h6-11,14-15,27H,3-5,12-13H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50777111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).