4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C17H21Cl2N3O2S — CID 18848765

IUPAC4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2nnc(CC(C)C)s2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O2S/c1-4-5-6-24-15-12(18)8-11(9-13(15)19)16(23)20-17-22-21-14(25-17)7-10(2)3/h8-10H,4-7H2,1-3H3,(H,20,22,23)
InChIKeyKLZAZRKAMHDWOJ-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.47
Rot. Bonds8

About 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18848765) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18848765
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2nnc(CC(C)C)s2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O2S/c1-4-5-6-24-15-12(18)8-11(9-13(15)19)16(23)20-17-22-21-14(25-17)7-10(2)3/h8-10H,4-7H2,1-3H3,(H,20,22,23)
InChIKeyKLZAZRKAMHDWOJ-UHFFFAOYSA-N
XLogP5.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.47
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

3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18848842
3,5-dichloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18848688
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 18848963
2-chloro-6-hydrazinyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 106262288
4-chloro-6-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 103803457
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide
CID 31289416
4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 86937929
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
3,4,5-trichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 16548056
3-methoxy-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51228862

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 18848765) is 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1c(Cl)cc(C(=O)Nc2nnc(CC(C)C)s2)cc1Cl.
What is the InChIKey of 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KLZAZRKAMHDWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2S/c1-4-5-6-24-15-12(18)8-11(9-13(15)19)16(23)20-17-22-21-14(25-17)7-10(2)3/h8-10H,4-7H2,1-3H3,(H,20,22,23).
What are the key properties of 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 402.35 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18848765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).