2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C22H26N4O2S — CID 8951616

IUPAC2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n1C
InChIInChI=1S/C22H26N4O2S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)23-20(27)13-29-22-25-24-21(26(22)3)19-10-11-28-15(19)2/h8-12,14H,4-7,13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyHTNIBCDTTGYQJD-AWEZNQCLSA-N
MW410.54 g/mol
LogP4.23
Rot. Bonds6

About 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 8951616) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID8951616
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n1C
InChIInChI=1S/C22H26N4O2S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)23-20(27)13-29-22-25-24-21(26(22)3)19-10-11-28-15(19)2/h8-12,14H,4-7,13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyHTNIBCDTTGYQJD-AWEZNQCLSA-N
XLogP4.23
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7427656
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8945628
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8873161
N-(dicyclopropylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31185557
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8725665
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9060526
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821680
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 8953766
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416343
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 16619960

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 8951616) is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is Cc1occc1-c1nnc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is HTNIBCDTTGYQJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)23-20(27)13-29-22-25-24-21(26(22)3)19-10-11-28-15(19)2/h8-12,14H,4-7,13H2,1-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 8951616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).