(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H17ClN4OS2 — CID 8675531

IUPAC(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H17ClN4OS2/c1-12(16(24)20-11-13-6-3-2-4-7-13)25-18-23-22-17(26-18)21-15-9-5-8-14(19)10-15/h2-10,12H,11H2,1H3,(H,20,24)(H,21,22)/t12-/m1/s1
InChIKeyOZAWMJOQEIUTHA-GFCCVEGCSA-N
MW404.95 g/mol
LogP4.73
Rot. Bonds7

About (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8675531) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8675531
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC Name(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H17ClN4OS2/c1-12(16(24)20-11-13-6-3-2-4-7-13)25-18-23-22-17(26-18)21-15-9-5-8-14(19)10-15/h2-10,12H,11H2,1H3,(H,20,24)(H,21,22)/t12-/m1/s1
InChIKeyOZAWMJOQEIUTHA-GFCCVEGCSA-N
XLogP4.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8995768
N-benzyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18083275
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8995787
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23824555
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8675531) is (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(Nc2cccc(Cl)c2)s1)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is OZAWMJOQEIUTHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-12(16(24)20-11-13-6-3-2-4-7-13)25-18-23-22-17(26-18)21-15-9-5-8-14(19)10-15/h2-10,12H,11H2,1H3,(H,20,24)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 404.95 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8675531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).