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

C14H13Cl4N3OS — CID 70568326

IUPAC2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide
SMILESCc1ccccc1N(Cc1nnc(C(Cl)(Cl)Cl)s1)C(=O)C(C)Cl
InChIInChI=1S/C14H13Cl4N3OS/c1-8-5-3-4-6-10(8)21(12(22)9(2)15)7-11-19-20-13(23-11)14(16,17)18/h3-6,9H,7H2,1-2H3
InChIKeyVCNCCXYOSUIODC-UHFFFAOYSA-N
MW413.16 g/mol
LogP4.83
Rot. Bonds4

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

2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide (PubChem CID 70568326) has the molecular formula C14H13Cl4N3OS and a molecular weight of 413.16 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide
PubChem CID70568326
Molecular FormulaC14H13Cl4N3OS
Molecular Weight413.16 g/mol
Exact Mass410.95
IUPAC Name2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide
SMILESCc1ccccc1N(Cc1nnc(C(Cl)(Cl)Cl)s1)C(=O)C(C)Cl
InChIInChI=1S/C14H13Cl4N3OS/c1-8-5-3-4-6-10(8)21(12(22)9(2)15)7-11-19-20-13(23-11)14(16,17)18/h3-6,9H,7H2,1-2H3
InChIKeyVCNCCXYOSUIODC-UHFFFAOYSA-N
XLogP4.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
CID 70569088
2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
CID 70575641
2-chloro-N-(2-methylphenyl)-N-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 70567845
2-chloro-N-(2-methylphenyl)-N-(pyrazin-2-ylmethyl)propanamide
CID 70449024
2-chloro-3-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-propan-2-ylphenyl)butanamide
CID 70567448
2-chloro-N-(2-methylphenyl)-N-(pyrazol-1-ylmethyl)propanamide
CID 19805763
2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 70573315
2,2-dichloro-N-(2-methylphenyl)-N-(1,3,4-oxadiazol-2-ylmethyl)acetamide
CID 70568179
3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
CID 82321121
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896860
N-(2-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 66617334

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide (CID 70568326) is 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide is Cc1ccccc1N(Cc1nnc(C(Cl)(Cl)Cl)s1)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide?
The InChIKey is VCNCCXYOSUIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl4N3OS/c1-8-5-3-4-6-10(8)21(12(22)9(2)15)7-11-19-20-13(23-11)14(16,17)18/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide?
2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide has a molecular weight of 413.16 g/mol, XLogP of 4.83, 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-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide is sourced from PubChem (CID 70568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).