N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide

C16H21N3O2S2 — CID 17321843

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCC(C)Sc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-11(2)22-16-19-18-15(23-16)17-14(20)10-7-12-5-8-13(21-3)9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,17,18,20)
InChIKeyYMZNRLNLKXXHJA-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.01
Rot. Bonds8

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 17321843) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID17321843
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCC(C)Sc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-11(2)22-16-19-18-15(23-16)17-14(20)10-7-12-5-8-13(21-3)9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,17,18,20)
InChIKeyYMZNRLNLKXXHJA-UHFFFAOYSA-N
XLogP4.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.01
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

3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 17321092
2-(4-bromophenyl)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17320528
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 7337495
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17321342
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide (CID 17321843) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide is CCC(C)Sc1nnc(NC(=O)CCc2ccc(OC)cc2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is YMZNRLNLKXXHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-4-11(2)22-16-19-18-15(23-16)17-14(20)10-7-12-5-8-13(21-3)9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,17,18,20).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 351.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 17321843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).