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

C14H16ClN3OS — CID 70567403

IUPAC2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide
SMILESCc1cccc(N(Cc2nnc(C)s2)C(=O)C(C)Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-9-5-4-6-12(7-9)18(14(19)10(2)15)8-13-17-16-11(3)20-13/h4-7,10H,8H2,1-3H3
InChIKeyUGCYHFNSGXXUAV-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.32
Rot. Bonds4

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

2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide (PubChem CID 70567403) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide
PubChem CID70567403
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide
SMILESCc1cccc(N(Cc2nnc(C)s2)C(=O)C(C)Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-9-5-4-6-12(7-9)18(14(19)10(2)15)8-13-17-16-11(3)20-13/h4-7,10H,8H2,1-3H3
InChIKeyUGCYHFNSGXXUAV-UHFFFAOYSA-N
XLogP3.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.32
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-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide?
The IUPAC name of 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide (CID 70567403) is 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide is Cc1cccc(N(Cc2nnc(C)s2)C(=O)C(C)Cl)c1.
What is the InChIKey of 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide?
The InChIKey is UGCYHFNSGXXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9-5-4-6-12(7-9)18(14(19)10(2)15)8-13-17-16-11(3)20-13/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide?
2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide has a molecular weight of 309.82 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]propanamide is sourced from PubChem (CID 70567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).