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

C16H20ClN3OS — CID 70575641

IUPAC2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
SMILESCCc1nnc(CN(C(=O)C(Cl)CC)c2ccccc2C)s1
InChIInChI=1S/C16H20ClN3OS/c1-4-12(17)16(21)20(13-9-7-6-8-11(13)3)10-15-19-18-14(5-2)22-15/h6-9,12H,4-5,10H2,1-3H3
InChIKeyGWASKEVYSRQHLS-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.96
Rot. Bonds6

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

2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide (PubChem CID 70575641) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
PubChem CID70575641
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
SMILESCCc1nnc(CN(C(=O)C(Cl)CC)c2ccccc2C)s1
InChIInChI=1S/C16H20ClN3OS/c1-4-12(17)16(21)20(13-9-7-6-8-11(13)3)10-15-19-18-14(5-2)22-15/h6-9,12H,4-5,10H2,1-3H3
InChIKeyGWASKEVYSRQHLS-UHFFFAOYSA-N
XLogP3.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.96
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-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide (CID 70575641) is 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide is CCc1nnc(CN(C(=O)C(Cl)CC)c2ccccc2C)s1.
What is the InChIKey of 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide?
The InChIKey is GWASKEVYSRQHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-4-12(17)16(21)20(13-9-7-6-8-11(13)3)10-15-19-18-14(5-2)22-15/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide?
2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide has a molecular weight of 337.88 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 70575641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).