2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C21H29N5O2S — CID 8905776

IUPAC2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-20(25-11-13-28-14-12-25)22-23-21(26)29-15-19(27)24(2)18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m1/s1
InChIKeyLYDWRNQUUFDDNG-GOSISDBHSA-N
MW415.56 g/mol
LogP2.76
Rot. Bonds6

About 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 8905776) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID8905776
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-20(25-11-13-28-14-12-25)22-23-21(26)29-15-19(27)24(2)18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m1/s1
InChIKeyLYDWRNQUUFDDNG-GOSISDBHSA-N
XLogP2.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51259223
N-methyl-2-(1-methylimidazol-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51183728
N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8659167
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
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-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8686002
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8838484
1-(2-chlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8838332
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 42925664
N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8852681
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 8905776) is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1.
What is the InChIKey of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is LYDWRNQUUFDDNG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-26-20(25-11-13-28-14-12-25)22-23-21(26)29-15-19(27)24(2)18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 8905776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).