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

C13H14ClN3O2S — CID 3152064

IUPAC3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc(OCc2nnc(NC(=O)CCCl)s2)c1
InChIInChI=1S/C13H14ClN3O2S/c1-9-3-2-4-10(7-9)19-8-12-16-17-13(20-12)15-11(18)5-6-14/h2-4,7H,5-6,8H2,1H3,(H,15,17,18)
InChIKeyKCVOEGBZCWSYIH-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.99
Rot. Bonds6

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

3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3152064) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3152064
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc(OCc2nnc(NC(=O)CCCl)s2)c1
InChIInChI=1S/C13H14ClN3O2S/c1-9-3-2-4-10(7-9)19-8-12-16-17-13(20-12)15-11(18)5-6-14/h2-4,7H,5-6,8H2,1H3,(H,15,17,18)
InChIKeyKCVOEGBZCWSYIH-UHFFFAOYSA-N
XLogP2.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
2-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1429740
N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3404424
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 3152064) is 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1cccc(OCc2nnc(NC(=O)CCCl)s2)c1.
What is the InChIKey of 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KCVOEGBZCWSYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-9-3-2-4-10(7-9)19-8-12-16-17-13(20-12)15-11(18)5-6-14/h2-4,7H,5-6,8H2,1H3,(H,15,17,18).
What are the key properties of 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 311.79 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3152064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).