N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H27N5O5S2 — CID 24603498

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N5O5S2/c1-2-23(15-5-11-31(26,27)14-15)17(25)13-30-19-21-20-18(22-6-9-28-10-7-22)24(19)12-16-4-3-8-29-16/h3-4,8,15H,2,5-7,9-14H2,1H3
InChIKeyOTOHUVUIBQHXLK-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.88
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24603498) has the molecular formula C19H27N5O5S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24603498
Molecular FormulaC19H27N5O5S2
Molecular Weight469.59 g/mol
Exact Mass469.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N5O5S2/c1-2-23(15-5-11-31(26,27)14-15)17(25)13-30-19-21-20-18(22-6-9-28-10-7-22)24(19)12-16-4-3-8-29-16/h3-4,8,15H,2,5-7,9-14H2,1H3
InChIKeyOTOHUVUIBQHXLK-UHFFFAOYSA-N
XLogP0.88
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclopentyl-N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842972
N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55506068
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-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40804821
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 42921244
N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 134026162
(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 98671369
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
N-cyclohexyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16586907
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599800
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24603498) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OTOHUVUIBQHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S2/c1-2-23(15-5-11-31(26,27)14-15)17(25)13-30-19-21-20-18(22-6-9-28-10-7-22)24(19)12-16-4-3-8-29-16/h3-4,8,15H,2,5-7,9-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24603498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).