N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide

C20H21N3O2S2 — CID 17321847

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(CSCc3ccccc3)s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-10-7-15(8-11-17)9-12-18(24)21-20-23-22-19(27-20)14-26-13-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,21,23,24)
InChIKeyNRKUSHIUXKCMNT-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.55
Rot. Bonds9

About N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 17321847) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID17321847
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(CSCc3ccccc3)s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-25-17-10-7-15(8-11-17)9-12-18(24)21-20-23-22-19(27-20)14-26-13-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,21,23,24)
InChIKeyNRKUSHIUXKCMNT-UHFFFAOYSA-N
XLogP4.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 7337495
N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154643
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 769200
3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17321771
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide (CID 17321847) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2nnc(CSCc3ccccc3)s2)cc1.
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is NRKUSHIUXKCMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-17-10-7-15(8-11-17)9-12-18(24)21-20-23-22-19(27-20)14-26-13-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,21,23,24).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 399.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 17321847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).