2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C15H24N4O4S4 — CID 24505566

IUPAC2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN(CC)C(=O)CSc1nnc(SC(C)C(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H24N4O4S4/c1-4-19(5-2)12(20)8-24-14-17-18-15(26-14)25-10(3)13(21)16-11-6-7-27(22,23)9-11/h10-11H,4-9H2,1-3H3,(H,16,21)
InChIKeyJEBXIRSIHNTHJU-UHFFFAOYSA-N
MW452.65 g/mol
LogP1.28
Rot. Bonds9

About 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 24505566) has the molecular formula C15H24N4O4S4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID24505566
Molecular FormulaC15H24N4O4S4
Molecular Weight452.65 g/mol
Exact Mass452.07
IUPAC Name2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN(CC)C(=O)CSc1nnc(SC(C)C(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H24N4O4S4/c1-4-19(5-2)12(20)8-24-14-17-18-15(26-14)25-10(3)13(21)16-11-6-7-27(22,23)9-11/h10-11H,4-9H2,1-3H3,(H,16,21)
InChIKeyJEBXIRSIHNTHJU-UHFFFAOYSA-N
XLogP1.28
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8939739
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
(2S)-2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 9267552
N-cyclopentyl-2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883408
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
CID 43015197
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46617733
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373086
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373085
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 24505566) is 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN(CC)C(=O)CSc1nnc(SC(C)C(=O)NC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JEBXIRSIHNTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S4/c1-4-19(5-2)12(20)8-24-14-17-18-15(26-14)25-10(3)13(21)16-11-6-7-27(22,23)9-11/h10-11H,4-9H2,1-3H3,(H,16,21).
What are the key properties of 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 452.65 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 24505566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).