N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H19ClN4OS2 — CID 3879773

IUPACN-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCc1ccc(Nc2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN4OS2/c1-3-13-4-8-16(9-5-13)22-18-23-24-19(27-18)26-12(2)17(25)21-15-10-6-14(20)7-11-15/h4-12H,3H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyDSEKBWSUQBFBQO-UHFFFAOYSA-N
MW418.98 g/mol
LogP5.62
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 3879773) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID3879773
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC NameN-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCc1ccc(Nc2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN4OS2/c1-3-13-4-8-16(9-5-13)22-18-23-24-19(27-18)26-12(2)17(25)21-15-10-6-14(20)7-11-15/h4-12H,3H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyDSEKBWSUQBFBQO-UHFFFAOYSA-N
XLogP5.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 46626705
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41101285
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 3879773) is N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCc1ccc(Nc2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is DSEKBWSUQBFBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-3-13-4-8-16(9-5-13)22-18-23-24-19(27-18)26-12(2)17(25)21-15-10-6-14(20)7-11-15/h4-12H,3H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 418.98 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 3879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).