N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H37N5O4S2 — CID 24591574

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nnc(N2CCCCC2)n1CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H37N5O4S2/c1-17(2)13-26(18-8-12-33(29,30)16-18)20(28)15-32-22-24-23-21(25-9-4-3-5-10-25)27(22)14-19-7-6-11-31-19/h17-19H,3-16H2,1-2H3
InChIKeyDSUSCGGKHBGINH-UHFFFAOYSA-N
MW499.70 g/mol
LogP2.21
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24591574) has the molecular formula C22H37N5O4S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24591574
Molecular FormulaC22H37N5O4S2
Molecular Weight499.70 g/mol
Exact Mass499.23
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nnc(N2CCCCC2)n1CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H37N5O4S2/c1-17(2)13-26(18-8-12-33(29,30)16-18)20(28)15-32-22-24-23-21(25-9-4-3-5-10-25)27(22)14-19-7-6-11-31-19/h17-19H,3-16H2,1-2H3
InChIKeyDSUSCGGKHBGINH-UHFFFAOYSA-N
XLogP2.21
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 95737453
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24613734
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8890907
N-cyclopropyl-N-(1-cyclopropylethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842982
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 6600716
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55393650
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43015905
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42981619
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2464537
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 95285907

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24591574) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CN(C(=O)CSc1nnc(N2CCCCC2)n1CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DSUSCGGKHBGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4S2/c1-17(2)13-26(18-8-12-33(29,30)16-18)20(28)15-32-22-24-23-21(25-9-4-3-5-10-25)27(22)14-19-7-6-11-31-19/h17-19H,3-16H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.70 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).