2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

C23H24N6O3S2 — CID 135934068

IUPAC2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H24N6O3S2/c1-14(15-6-10-17(11-7-15)34(24,31)32)26-21(30)13-33-23-28-27-22(29(23)16-8-9-16)19-12-25-20-5-3-2-4-18(19)20/h2-7,10-12,14,16,25H,8-9,13H2,1H3,(H,26,30)(H2,24,31,32)/t14-/m1/s1
InChIKeyOPPDPDQYDSLMLM-CQSZACIVSA-N
MW496.62 g/mol
LogP3.38
Rot. Bonds8

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 135934068) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID135934068
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H24N6O3S2/c1-14(15-6-10-17(11-7-15)34(24,31)32)26-21(30)13-33-23-28-27-22(29(23)16-8-9-16)19-12-25-20-5-3-2-4-18(19)20/h2-7,10-12,14,16,25H,8-9,13H2,1H3,(H,26,30)(H2,24,31,32)/t14-/m1/s1
InChIKeyOPPDPDQYDSLMLM-CQSZACIVSA-N
XLogP3.38
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 135939179
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 135939180
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 135957850
N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 136847884
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 16604327
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 135773600
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 135558632
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 135710295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 135934068) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is OPPDPDQYDSLMLM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-14(15-6-10-17(11-7-15)34(24,31)32)26-21(30)13-33-23-28-27-22(29(23)16-8-9-16)19-12-25-20-5-3-2-4-18(19)20/h2-7,10-12,14,16,25H,8-9,13H2,1H3,(H,26,30)(H2,24,31,32)/t14-/m1/s1.
What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 496.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 135934068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).