N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C20H27N5O4S — CID 55401377

IUPACN-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C20H27N5O4S/c1-13-6-4-7-14(2)18(13)21-16(26)11-24(3)17(27)12-30-20-23-22-19(28)25(20)10-15-8-5-9-29-15/h4,6-7,15H,5,8-12H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyNCUFJQBOPWARHK-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.56
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 55401377) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID55401377
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C20H27N5O4S/c1-13-6-4-7-14(2)18(13)21-16(26)11-24(3)17(27)12-30-20-23-22-19(28)25(20)10-15-8-5-9-29-15/h4,6-7,15H,5,8-12H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyNCUFJQBOPWARHK-UHFFFAOYSA-N
XLogP1.56
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141362
N-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55401380
N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55401381
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
2-[[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 8892140

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 55401377) is N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is NCUFJQBOPWARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-13-6-4-7-14(2)18(13)21-16(26)11-24(3)17(27)12-30-20-23-22-19(28)25(20)10-15-8-5-9-29-15/h4,6-7,15H,5,8-12H2,1-3H3,(H,21,26)(H,22,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 433.53 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 55401377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).