4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C19H18ClN3OS2 — CID 100552715

IUPAC4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCSc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H18ClN3OS2/c1-13-4-6-14(7-5-13)18-22-23-19(26-18)21-17(24)3-2-12-25-16-10-8-15(20)9-11-16/h4-11H,2-3,12H2,1H3,(H,21,23,24)
InChIKeyIQORSBXCCMRVFT-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.68
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100552715) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100552715
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCSc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H18ClN3OS2/c1-13-4-6-14(7-5-13)18-22-23-19(26-18)21-17(24)3-2-12-25-16-10-8-15(20)9-11-16/h4-11H,2-3,12H2,1H3,(H,21,23,24)
InChIKeyIQORSBXCCMRVFT-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729806
4-(4-chlorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 2092099
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17193669
3-amino-N-[5-[2-(4-methylphenyl)sulfanylethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 39176731
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100556333
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100552715) is 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(-c2nnc(NC(=O)CCCSc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is IQORSBXCCMRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c1-13-4-6-14(7-5-13)18-22-23-19(26-18)21-17(24)3-2-12-25-16-10-8-15(20)9-11-16/h4-11H,2-3,12H2,1H3,(H,21,23,24).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 403.96 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100552715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).