2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

C13H13Cl2N3OS — CID 70567400

IUPAC2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
SMILESCc1cccc(N(Cc2nnc(C)s2)C(=O)C(Cl)Cl)c1
InChIInChI=1S/C13H13Cl2N3OS/c1-8-4-3-5-10(6-8)18(13(19)12(14)15)7-11-17-16-9(2)20-11/h3-6,12H,7H2,1-2H3
InChIKeyKMKYKMKYUIHIJU-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.49
Rot. Bonds4

About 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide (PubChem CID 70567400) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
PubChem CID70567400
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
SMILESCc1cccc(N(Cc2nnc(C)s2)C(=O)C(Cl)Cl)c1
InChIInChI=1S/C13H13Cl2N3OS/c1-8-4-3-5-10(6-8)18(13(19)12(14)15)7-11-17-16-9(2)20-11/h3-6,12H,7H2,1-2H3
InChIKeyKMKYKMKYUIHIJU-UHFFFAOYSA-N
XLogP3.49
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide?
The IUPAC name of 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide (CID 70567400) is 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide is Cc1cccc(N(Cc2nnc(C)s2)C(=O)C(Cl)Cl)c1.
What is the InChIKey of 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide?
The InChIKey is KMKYKMKYUIHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c1-8-4-3-5-10(6-8)18(13(19)12(14)15)7-11-17-16-9(2)20-11/h3-6,12H,7H2,1-2H3.
What are the key properties of 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide?
2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide has a molecular weight of 330.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 70567400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).