N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide

C14H15Cl2N3O2S2 — CID 18848652

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
SMILESCCCCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1
InChIInChI=1S/C14H15Cl2N3O2S2/c1-3-4-5-22-14-19-18-13(23-14)17-12(20)8-6-9(15)11(21-2)10(16)7-8/h6-7H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyMVNWBJRQPPPXAG-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.00
Rot. Bonds7

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide (PubChem CID 18848652) has the molecular formula C14H15Cl2N3O2S2 and a molecular weight of 392.33 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
PubChem CID18848652
Molecular FormulaC14H15Cl2N3O2S2
Molecular Weight392.33 g/mol
Exact Mass391.00
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
SMILESCCCCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1
InChIInChI=1S/C14H15Cl2N3O2S2/c1-3-4-5-22-14-19-18-13(23-14)17-12(20)8-6-9(15)11(21-2)10(16)7-8/h6-7H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyMVNWBJRQPPPXAG-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
3,5-dichloro-4-methoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18865026
3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 18848963
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
ethyl 2-[[5-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39122910
3,5-dichloro-4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17013696
3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18864726
3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 18864959
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide (CID 18848652) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide is CCCCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide?
The InChIKey is MVNWBJRQPPPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2S2/c1-3-4-5-22-14-19-18-13(23-14)17-12(20)8-6-9(15)11(21-2)10(16)7-8/h6-7H,3-5H2,1-2H3,(H,17,18,20).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide has a molecular weight of 392.33 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide is sourced from PubChem (CID 18848652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).