(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide

C19H20N4OS2 — CID 7753997

IUPAC(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C19H20N4OS2/c1-12-7-6-9-15(11-12)20-17(24)14(3)25-19-23-22-18(26-19)21-16-10-5-4-8-13(16)2/h4-11,14H,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQCKCSZSADBDGRT-AWEZNQCLSA-N
MW384.53 g/mol
LogP5.02
Rot. Bonds6

About (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide

(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 7753997) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID7753997
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1
InChIInChI=1S/C19H20N4OS2/c1-12-7-6-9-15(11-12)20-17(24)14(3)25-19-23-22-18(26-19)21-16-10-5-4-8-13(16)2/h4-11,14H,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQCKCSZSADBDGRT-AWEZNQCLSA-N
XLogP5.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221256
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8868866
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide (CID 7753997) is (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3ccccc3C)s2)c1.
What is the InChIKey of (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is QCKCSZSADBDGRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-12-7-6-9-15(11-12)20-17(24)14(3)25-19-23-22-18(26-19)21-16-10-5-4-8-13(16)2/h4-11,14H,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 384.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 7753997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).