2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide

C13H14ClN3OS — CID 70569088

IUPAC2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
SMILESCc1ccccc1N(Cc1nncs1)C(=O)C(C)Cl
InChIInChI=1S/C13H14ClN3OS/c1-9-5-3-4-6-11(9)17(13(18)10(2)14)7-12-16-15-8-19-12/h3-6,8,10H,7H2,1-2H3
InChIKeyMVMKJTGWBLQQAM-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide

2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide (PubChem CID 70569088) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
PubChem CID70569088
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
SMILESCc1ccccc1N(Cc1nncs1)C(=O)C(C)Cl
InChIInChI=1S/C13H14ClN3OS/c1-9-5-3-4-6-11(9)17(13(18)10(2)14)7-12-16-15-8-19-12/h3-6,8,10H,7H2,1-2H3
InChIKeyMVMKJTGWBLQQAM-UHFFFAOYSA-N
XLogP3.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.01
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-(1,3,4-thiadiazol-2-ylmethyl)propanamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide (CID 70569088) is 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide is Cc1ccccc1N(Cc1nncs1)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide?
The InChIKey is MVMKJTGWBLQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9-5-3-4-6-11(9)17(13(18)10(2)14)7-12-16-15-8-19-12/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide?
2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide has a molecular weight of 295.80 g/mol, XLogP of 3.01, 4 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-(1,3,4-thiadiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 70569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).