2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C26H27N5OS — CID 135957876

IUPAC2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCCc2ccccc21
InChIInChI=1S/C26H27N5OS/c1-30(23-12-6-8-17-7-2-3-9-19(17)23)24(32)16-33-26-29-28-25(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15,18,23,27H,6,8,12-14,16H2,1H3/t23-/m0/s1
InChIKeyAMYOKMKLRFUUPL-QHCPKHFHSA-N
MW457.60 g/mol
LogP5.39
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 135957876) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID135957876
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCCc2ccccc21
InChIInChI=1S/C26H27N5OS/c1-30(23-12-6-8-17-7-2-3-9-19(17)23)24(32)16-33-26-29-28-25(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15,18,23,27H,6,8,12-14,16H2,1H3/t23-/m0/s1
InChIKeyAMYOKMKLRFUUPL-QHCPKHFHSA-N
XLogP5.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 135724690
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 134034430
N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135773566
N-(cyclopenten-1-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 135623488
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8686002
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41254608
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9456069
N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51280562
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
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-(4-methoxyphenyl)acetamide
CID 135724502

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-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 135957876) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCCc2ccccc21.
What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is AMYOKMKLRFUUPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-30(23-12-6-8-17-7-2-3-9-19(17)23)24(32)16-33-26-29-28-25(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15,18,23,27H,6,8,12-14,16H2,1H3/t23-/m0/s1.
What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 135957876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).