N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H33N5O2S — CID 41218615

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@@H](C)N2CCCCC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-19(31-15-4-3-5-16-31)26-29-30-27(32(26)23-11-13-24(34-2)14-12-23)35-18-25(33)28-22-10-9-20-7-6-8-21(20)17-22/h9-14,17,19H,3-8,15-16,18H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyGGCCQWIUOQDMRG-LJQANCHMSA-N
MW491.66 g/mol
LogP5.04
Rot. Bonds8

About N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41218615) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41218615
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@@H](C)N2CCCCC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-19(31-15-4-3-5-16-31)26-29-30-27(32(26)23-11-13-24(34-2)14-12-23)35-18-25(33)28-22-10-9-20-7-6-8-21(20)17-22/h9-14,17,19H,3-8,15-16,18H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyGGCCQWIUOQDMRG-LJQANCHMSA-N
XLogP5.04
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2113732
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40809703
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4811729
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4832176
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 60733140
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41218615) is N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@@H](C)N2CCCCC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GGCCQWIUOQDMRG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-19(31-15-4-3-5-16-31)26-29-30-27(32(26)23-11-13-24(34-2)14-12-23)35-18-25(33)28-22-10-9-20-7-6-8-21(20)17-22/h9-14,17,19H,3-8,15-16,18H2,1-2H3,(H,28,33)/t19-/m1/s1.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41218615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).