N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C19H18N4O2S2 — CID 43814598

IUPACN-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C19H18N4O2S2/c1-2-16(24)21-18-22-23-19(27-18)26-12-17(25)20-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyWQCSLBIBVSQESJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.28
Rot. Bonds7

About N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 43814598) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID43814598
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC NameN-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C19H18N4O2S2/c1-2-16(24)21-18-22-23-19(27-18)26-12-17(25)20-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyWQCSLBIBVSQESJ-UHFFFAOYSA-N
XLogP4.28
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.28
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-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660
N-[5-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 43814584
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9458753
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 27987722
2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 40833537
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55623388

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 43814598) is N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is WQCSLBIBVSQESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-2-16(24)21-18-22-23-19(27-18)26-12-17(25)20-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 398.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 43814598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).