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

C20H20N4O2S2 — CID 7377917

IUPAC(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(C)c3)s2)c1
InChIInChI=1S/C20H20N4O2S2/c1-12-6-4-8-16(10-12)22-19-23-24-20(28-19)27-14(3)18(26)21-17-9-5-7-15(11-17)13(2)25/h4-11,14H,1-3H3,(H,21,26)(H,22,23)/t14-/m0/s1
InChIKeyLPJUWGJFRLHKNH-AWEZNQCLSA-N
MW412.54 g/mol
LogP4.91
Rot. Bonds7

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

(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7377917) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7377917
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(C)c3)s2)c1
InChIInChI=1S/C20H20N4O2S2/c1-12-6-4-8-16(10-12)22-19-23-24-20(28-19)27-14(3)18(26)21-17-9-5-7-15(11-17)13(2)25/h4-11,14H,1-3H3,(H,21,26)(H,22,23)/t14-/m0/s1
InChIKeyLPJUWGJFRLHKNH-AWEZNQCLSA-N
XLogP4.91
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465
(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41101285
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(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
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255
(2R)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221256
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7377917) is (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(Nc3cccc(C)c3)s2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LPJUWGJFRLHKNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12-6-4-8-16(10-12)22-19-23-24-20(28-19)27-14(3)18(26)21-17-9-5-7-15(11-17)13(2)25/h4-11,14H,1-3H3,(H,21,26)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 412.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7377917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).