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

C20H21ClN4O3S2 — CID 16570728

IUPAC2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)C(C)Sc2nnc(Nc3ccc(C)c(Cl)c3)s2)cc(OC)c1
InChIInChI=1S/C20H21ClN4O3S2/c1-11-5-6-13(9-17(11)21)23-19-24-25-20(30-19)29-12(2)18(26)22-14-7-15(27-3)10-16(8-14)28-4/h5-10,12H,1-4H3,(H,22,26)(H,23,24)
InChIKeyZIIFSOHWJGBJAA-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.38
Rot. Bonds8

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

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide (PubChem CID 16570728) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
PubChem CID16570728
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)C(C)Sc2nnc(Nc3ccc(C)c(Cl)c3)s2)cc(OC)c1
InChIInChI=1S/C20H21ClN4O3S2/c1-11-5-6-13(9-17(11)21)23-19-24-25-20(30-19)29-12(2)18(26)22-14-7-15(27-3)10-16(8-14)28-4/h5-10,12H,1-4H3,(H,22,26)(H,23,24)
InChIKeyZIIFSOHWJGBJAA-UHFFFAOYSA-N
XLogP5.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41137951
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 24522191
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16524244
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(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
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide (CID 16570728) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide is COc1cc(NC(=O)C(C)Sc2nnc(Nc3ccc(C)c(Cl)c3)s2)cc(OC)c1.
What is the InChIKey of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide?
The InChIKey is ZIIFSOHWJGBJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-11-5-6-13(9-17(11)21)23-19-24-25-20(30-19)29-12(2)18(26)22-14-7-15(27-3)10-16(8-14)28-4/h5-10,12H,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide?
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 465.00 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 16570728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).