(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide

C17H22N4O2S — CID 124863892

IUPAC(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)N3CC[C@@H](C)[C@@H]3CO)s2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-10-4-5-13(12(3)8-10)15-19-20-16(24-15)18-17(23)21-7-6-11(2)14(21)9-22/h4-5,8,11,14,22H,6-7,9H2,1-3H3,(H,18,20,23)/t11-,14+/m1/s1
InChIKeyUYPVFABKXJLVRP-RISCZKNCSA-N
MW346.46 g/mol
LogP3.06
Rot. Bonds3

About (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide

(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide (PubChem CID 124863892) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
PubChem CID124863892
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)N3CC[C@@H](C)[C@@H]3CO)s2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-10-4-5-13(12(3)8-10)15-19-20-16(24-15)18-17(23)21-7-6-11(2)14(21)9-22/h4-5,8,11,14,22H,6-7,9H2,1-3H3,(H,18,20,23)/t11-,14+/m1/s1
InChIKeyUYPVFABKXJLVRP-RISCZKNCSA-N
XLogP3.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 120987607
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
2-(hydroxymethyl)-N-(4-methoxyphenyl)-3-methylpyrrolidine-1-carboxamide
CID 102786021
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 48585499
[2-(ethylamino)-5-methylphenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102789262
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-ethylbenzotriazole-5-carboxamide
CID 48585600
2-(4-cyanoanilino)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 48627204
2-[3-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]phenyl]acetic acid
CID 102783225
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide (CID 124863892) is (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide is Cc1ccc(-c2nnc(NC(=O)N3CC[C@@H](C)[C@@H]3CO)s2)c(C)c1.
What is the InChIKey of (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The InChIKey is UYPVFABKXJLVRP-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10-4-5-13(12(3)8-10)15-19-20-16(24-15)18-17(23)21-7-6-11(2)14(21)9-22/h4-5,8,11,14,22H,6-7,9H2,1-3H3,(H,18,20,23)/t11-,14+/m1/s1.
What are the key properties of (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
(2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).