(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C20H20ClN3OS2 — CID 7754380

IUPAC(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(C)c1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-12(2)14-6-10-17(11-7-14)22-19-23-24-20(27-19)26-13(3)18(25)15-4-8-16(21)9-5-15/h4-13H,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyHCCJFIBGQXCRRU-CYBMUJFWSA-N
MW417.99 g/mol
LogP6.42
Rot. Bonds7

About (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7754380) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7754380
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(C)c1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-12(2)14-6-10-17(11-7-14)22-19-23-24-20(27-19)26-13(3)18(25)15-4-8-16(21)9-5-15/h4-13H,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyHCCJFIBGQXCRRU-CYBMUJFWSA-N
XLogP6.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.99
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7999860
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 25356426
(2R)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7378288
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3879773
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7891354
N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 5008345

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7754380) is (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC(C)c1ccc(Nc2nnc(S[C@H](C)C(=O)c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is HCCJFIBGQXCRRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-12(2)14-6-10-17(11-7-14)22-19-23-24-20(27-19)26-13(3)18(25)15-4-8-16(21)9-5-15/h4-13H,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 417.99 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7754380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).