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

C23H19ClN4O2S2 — CID 23824555

IUPACN-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O2S2/c1-15(21(29)25-18-7-5-6-16(24)14-18)31-23-28-27-22(32-23)26-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,29)(H,26,27)
InChIKeySEMHLYPRXWITRH-UHFFFAOYSA-N
MW483.02 g/mol
LogP6.85
Rot. Bonds8

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

N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 23824555) has the molecular formula C23H19ClN4O2S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID23824555
Molecular FormulaC23H19ClN4O2S2
Molecular Weight483.02 g/mol
Exact Mass482.06
IUPAC NameN-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O2S2/c1-15(21(29)25-18-7-5-6-16(24)14-18)31-23-28-27-22(32-23)26-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,29)(H,26,27)
InChIKeySEMHLYPRXWITRH-UHFFFAOYSA-N
XLogP6.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2340166
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8995787
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 23824555) is N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is SEMHLYPRXWITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S2/c1-15(21(29)25-18-7-5-6-16(24)14-18)31-23-28-27-22(32-23)26-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,25,29)(H,26,27).
What are the key properties of N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 483.02 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 23824555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).