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

C15H18N4O2S2 — CID 6483839

IUPACN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-2-6-12(20)17-14-18-19-15(23-14)22-10-13(21)16-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyPHYDTJFWUCNUGI-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.69
Rot. Bonds8

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

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 6483839) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID6483839
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-2-6-12(20)17-14-18-19-15(23-14)22-10-13(21)16-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyPHYDTJFWUCNUGI-UHFFFAOYSA-N
XLogP2.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002
N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385431
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
N-benzyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 940795
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7449010
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 6483839) is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1.
What is the InChIKey of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PHYDTJFWUCNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-2-6-12(20)17-14-18-19-15(23-14)22-10-13(21)16-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,16,21)(H,17,18,20).
What are the key properties of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 350.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 6483839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).