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

C17H17ClN4OS3 — CID 24522191

IUPAC2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NCc3cccs3)s2)cc1Cl
InChIInChI=1S/C17H17ClN4OS3/c1-10-5-6-12(8-14(10)18)20-16-21-22-17(26-16)25-11(2)15(23)19-9-13-4-3-7-24-13/h3-8,11H,9H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyPIDCUOMOIVRBOX-UHFFFAOYSA-N
MW425.00 g/mol
LogP5.10
Rot. Bonds7

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

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 24522191) has the molecular formula C17H17ClN4OS3 and a molecular weight of 425.00 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID24522191
Molecular FormulaC17H17ClN4OS3
Molecular Weight425.00 g/mol
Exact Mass424.03
IUPAC Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(Nc2nnc(SC(C)C(=O)NCc3cccs3)s2)cc1Cl
InChIInChI=1S/C17H17ClN4OS3/c1-10-5-6-12(8-14(10)18)20-16-21-22-17(26-16)25-11(2)15(23)19-9-13-4-3-7-24-13/h3-8,11H,9H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyPIDCUOMOIVRBOX-UHFFFAOYSA-N
XLogP5.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 25336737
(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-(3,5-dimethoxyphenyl)propanamide
CID 16570728
N-[(4-chlorophenyl)methyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562919
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2693491
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
(2S)-2-(2,4-dimethylphenyl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 8734748

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 24522191) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc(Nc2nnc(SC(C)C(=O)NCc3cccs3)s2)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is PIDCUOMOIVRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS3/c1-10-5-6-12(8-14(10)18)20-16-21-22-17(26-16)25-11(2)15(23)19-9-13-4-3-7-24-13/h3-8,11H,9H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 425.00 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 24522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).