N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H28N4O3S — CID 97350100

IUPACN-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCCC3(C2)OCCO3)nnc1-c1ccccc1C
InChIInChI=1S/C21H28N4O3S/c1-3-25-19(17-9-5-4-7-15(17)2)23-24-20(25)29-14-18(26)22-16-8-6-10-21(13-16)27-11-12-28-21/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyZHSGUKLDVHGXPR-MRXNPFEDSA-N
MW416.55 g/mol
LogP3.17
Rot. Bonds6

About N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 97350100) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID97350100
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCCC3(C2)OCCO3)nnc1-c1ccccc1C
InChIInChI=1S/C21H28N4O3S/c1-3-25-19(17-9-5-4-7-15(17)2)23-24-20(25)29-14-18(26)22-16-8-6-10-21(13-16)27-11-12-28-21/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyZHSGUKLDVHGXPR-MRXNPFEDSA-N
XLogP3.17
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058553
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
N-cyclopropyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519964
N-cyclohexyl-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371043
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 135905109
N-cyclopropyl-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722239
N-(cyclopentylcarbamoyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519803
N-cyclohexyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977718
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 97350100) is N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N[C@@H]2CCCC3(C2)OCCO3)nnc1-c1ccccc1C.
What is the InChIKey of N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZHSGUKLDVHGXPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-25-19(17-9-5-4-7-15(17)2)23-24-20(25)29-14-18(26)22-16-8-6-10-21(13-16)27-11-12-28-21/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 97350100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).