2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide

C15H15ClF3N3OS — CID 70576848

IUPAC2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(C(F)(F)F)s1)c1ccccc1C
InChIInChI=1S/C15H15ClF3N3OS/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3
InChIKeyPJVCQLCDCSJWTC-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide

2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide (PubChem CID 70576848) has the molecular formula C15H15ClF3N3OS and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
PubChem CID70576848
Molecular FormulaC15H15ClF3N3OS
Molecular Weight377.82 g/mol
Exact Mass377.06
IUPAC Name2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(C(F)(F)F)s1)c1ccccc1C
InChIInChI=1S/C15H15ClF3N3OS/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3
InChIKeyPJVCQLCDCSJWTC-UHFFFAOYSA-N
XLogP4.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.42
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-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide (CID 70576848) is 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide is CCC(Cl)C(=O)N(Cc1nnc(C(F)(F)F)s1)c1ccccc1C.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The InChIKey is PJVCQLCDCSJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3OS/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide has a molecular weight of 377.82 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 70576848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).