(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

C20H21N3O4S — CID 1086948

IUPAC(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@@H](C)Oc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-13(27-15-7-5-4-6-8-15)19(24)21-20-23-22-18(28-20)12-14-9-10-16(25-2)17(11-14)26-3/h4-11,13H,12H2,1-3H3,(H,21,23,24)/t13-/m1/s1
InChIKeyIKIXDPMCBXQJTQ-CYBMUJFWSA-N
MW399.47 g/mol
LogP3.55
Rot. Bonds8

About (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (PubChem CID 1086948) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
PubChem CID1086948
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)[C@@H](C)Oc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-13(27-15-7-5-4-6-8-15)19(24)21-20-23-22-18(28-20)12-14-9-10-16(25-2)17(11-14)26-3/h4-11,13H,12H2,1-3H3,(H,21,23,24)/t13-/m1/s1
InChIKeyIKIXDPMCBXQJTQ-CYBMUJFWSA-N
XLogP3.55
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 4026988
(2S)-2-phenoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7322515
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 45489469
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 11213189

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The IUPAC name of (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (CID 1086948) is (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The canonical SMILES for (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is COc1ccc(Cc2nnc(NC(=O)[C@@H](C)Oc3ccccc3)s2)cc1OC.
What is the InChIKey of (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The InChIKey is IKIXDPMCBXQJTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(27-15-7-5-4-6-8-15)19(24)21-20-23-22-18(28-20)12-14-9-10-16(25-2)17(11-14)26-3/h4-11,13H,12H2,1-3H3,(H,21,23,24)/t13-/m1/s1.
What are the key properties of (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide has a molecular weight of 399.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 1086948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).