N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C15H18N4O2S2 — CID 1227914

IUPACN-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCN(C)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-19(2)13(21)10-22-15-18-17-14(23-15)16-12(20)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,17,20)
InChIKeyHTIZLVNWAAHECA-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.29
Rot. Bonds7

About N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 1227914) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID1227914
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC NameN-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCN(C)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-19(2)13(21)10-22-15-18-17-14(23-15)16-12(20)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,17,20)
InChIKeyHTIZLVNWAAHECA-UHFFFAOYSA-N
XLogP2.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Sulfonamide deriv., 8
CID 44520906
Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
2-(3-Phenylpropionylamino)-1,3,4-thiadiazole-5-sulfonamide
CID 54430554
2-phenyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 821620
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755
2-phenyl-N-[5-(2-sulfanylideneethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 57149559
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 871225
4-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 1086939
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1293833
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2267523

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 1227914) is N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is CN(C)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1.
What is the InChIKey of N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is HTIZLVNWAAHECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-19(2)13(21)10-22-15-18-17-14(23-15)16-12(20)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,17,20).
What are the key properties of N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 350.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 1227914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).