2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide

C15H18ClN3OS — CID 70570349

IUPAC2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide
SMILESCC(C)(C)C(Cl)C(=O)N(Cc1nncs1)c1ccccc1
InChIInChI=1S/C15H18ClN3OS/c1-15(2,3)13(16)14(20)19(9-12-18-17-10-21-12)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3
InChIKeyAWTBWNUPZOWRKJ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.72
Rot. Bonds4

About 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide

2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide (PubChem CID 70570349) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide
PubChem CID70570349
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide
SMILESCC(C)(C)C(Cl)C(=O)N(Cc1nncs1)c1ccccc1
InChIInChI=1S/C15H18ClN3OS/c1-15(2,3)13(16)14(20)19(9-12-18-17-10-21-12)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3
InChIKeyAWTBWNUPZOWRKJ-UHFFFAOYSA-N
XLogP3.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.72
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-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide?
The IUPAC name of 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide (CID 70570349) is 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide.
What is the SMILES notation for 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide?
The canonical SMILES for 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide is CC(C)(C)C(Cl)C(=O)N(Cc1nncs1)c1ccccc1.
What is the InChIKey of 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide?
The InChIKey is AWTBWNUPZOWRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-15(2,3)13(16)14(20)19(9-12-18-17-10-21-12)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3.
What are the key properties of 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide?
2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide has a molecular weight of 323.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3-dimethyl-N-phenyl-N-(1,3,4-thiadiazol-2-ylmethyl)butanamide is sourced from PubChem (CID 70570349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).