N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

C12H16N4O2S3 — CID 99697064

IUPACN-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCc1noc(C)c1[C@@H](C)CNC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C12H16N4O2S3/c1-6(10-7(2)16-18-8(10)3)4-13-9(17)5-20-12-15-14-11(19)21-12/h6H,4-5H2,1-3H3,(H,13,17)(H,14,19)/t6-/m0/s1
InChIKeyGWQONZJTSOJJMK-LURJTMIESA-N
MW344.49 g/mol
LogP2.82
Rot. Bonds6

About N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 99697064) has the molecular formula C12H16N4O2S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID99697064
Molecular FormulaC12H16N4O2S3
Molecular Weight344.49 g/mol
Exact Mass344.04
IUPAC NameN-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCc1noc(C)c1[C@@H](C)CNC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C12H16N4O2S3/c1-6(10-7(2)16-18-8(10)3)4-13-9(17)5-20-12-15-14-11(19)21-12/h6H,4-5H2,1-3H3,(H,13,17)(H,14,19)/t6-/m0/s1
InChIKeyGWQONZJTSOJJMK-LURJTMIESA-N
XLogP2.82
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 99697064) is N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is Cc1noc(C)c1[C@@H](C)CNC(=O)CSc1n[nH]c(=S)s1.
What is the InChIKey of N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is GWQONZJTSOJJMK-LURJTMIESA-N. The full InChI is InChI=1S/C12H16N4O2S3/c1-6(10-7(2)16-18-8(10)3)4-13-9(17)5-20-12-15-14-11(19)21-12/h6H,4-5H2,1-3H3,(H,13,17)(H,14,19)/t6-/m0/s1.
What are the key properties of N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 344.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 99697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).