(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C13H21N3O3S4 — CID 8938893

IUPAC(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H21N3O3S4/c1-3-4-6-20-12-15-16-13(22-12)21-9(2)11(17)14-10-5-7-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyHJFARWPYAWTDSH-ZJUUUORDSA-N
MW395.60 g/mol
LogP2.21
Rot. Bonds8

About (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 8938893) has the molecular formula C13H21N3O3S4 and a molecular weight of 395.60 g/mol. Its IUPAC name is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID8938893
Molecular FormulaC13H21N3O3S4
Molecular Weight395.60 g/mol
Exact Mass395.05
IUPAC Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H21N3O3S4/c1-3-4-6-20-12-15-16-13(22-12)21-9(2)11(17)14-10-5-7-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyHJFARWPYAWTDSH-ZJUUUORDSA-N
XLogP2.21
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8939009
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24505566
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
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)-N-cyclopentyl-2-[[5-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 25442332
N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46625399
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16601947
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373086

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 8938893) is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is CCCCSc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is HJFARWPYAWTDSH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21N3O3S4/c1-3-4-6-20-12-15-16-13(22-12)21-9(2)11(17)14-10-5-7-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1.
What are the key properties of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 395.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 8938893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).