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

C16H17F3N4O4S3 — CID 46625399

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F3N4O4S3/c1-9(13(24)20-11-6-7-30(25,26)8-11)28-15-23-22-14(29-15)21-10-2-4-12(5-3-10)27-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,24)(H,21,22)
InChIKeyISWDSACGPFXFOY-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.96
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46625399) has the molecular formula C16H17F3N4O4S3 and a molecular weight of 482.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46625399
Molecular FormulaC16H17F3N4O4S3
Molecular Weight482.53 g/mol
Exact Mass482.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H17F3N4O4S3/c1-9(13(24)20-11-6-7-30(25,26)8-11)28-15-23-22-14(29-15)21-10-2-4-12(5-3-10)27-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,24)(H,21,22)
InChIKeyISWDSACGPFXFOY-UHFFFAOYSA-N
XLogP2.96
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46617733
N-cyclohexyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4817731
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8939739
(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41295678
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8910925
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487495
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24505566
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46625399) is N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ISWDSACGPFXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S3/c1-9(13(24)20-11-6-7-30(25,26)8-11)28-15-23-22-14(29-15)21-10-2-4-12(5-3-10)27-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 482.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46625399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).