4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide

C22H24N4O4S — CID 143651251

IUPAC4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(O)cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)c1
InChIInChI=1S/C22H24N4O4S/c1-13-7-14(9-16(27)8-13)12-30-17-5-3-15(4-6-17)20(28)23-19-11-26(2)10-18(19)21-24-25-22(29)31-21/h3-9,18-19,27H,10-12H2,1-2H3,(H,23,28)(H,25,29)/t18-,19+/m0/s1
InChIKeyNIQABCJWAWOAPZ-RBUKOAKNSA-N
MW440.53 g/mol
LogP2.25
Rot. Bonds6

About 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide

4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide (PubChem CID 143651251) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
PubChem CID143651251
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(O)cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)c1
InChIInChI=1S/C22H24N4O4S/c1-13-7-14(9-16(27)8-13)12-30-17-5-3-15(4-6-17)20(28)23-19-11-26(2)10-18(19)21-24-25-22(29)31-21/h3-9,18-19,27H,10-12H2,1-2H3,(H,23,28)(H,25,29)/t18-,19+/m0/s1
InChIKeyNIQABCJWAWOAPZ-RBUKOAKNSA-N
XLogP2.25
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-methyl-6-(2-methylphenyl)-4-pyridinyl]methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 143651019
tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate
CID 143650872
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
N-[1-benzoyl-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650481
N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide
CID 143650741
4-[(2-methylquinolin-4-yl)methoxy]-N-[6-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclohex-3-en-1-yl]benzamide
CID 143650546
4-[(2-benzyl-4-ethyl-1,3-thiazol-5-yl)methoxy]-N-[[(3R,4R)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]methyl]benzamide
CID 143651183
4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143650508
N-[[1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650486
5-[[3-[(3,5-dihydroxyphenyl)methoxy]-5-[[3-[[3-[(3,5-dihydroxyphenyl)methoxy]-5-[(3-hydroxy-5-methylphenyl)methoxy]phenyl]methoxy]-5-[(4-methylphenoxy)methyl]phenoxy]methyl]phenoxy]methyl]benzene-1,3-diol
CID 58912218
4-[(8-ethylquinolin-5-yl)methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143650491
4-[(3-methylnaphthalen-1-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)ethyl]benzamide
CID 143651214

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide (CID 143651251) is 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide is Cc1cc(O)cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)c1.
What is the InChIKey of 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is NIQABCJWAWOAPZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13-7-14(9-16(27)8-13)12-30-17-5-3-15(4-6-17)20(28)23-19-11-26(2)10-18(19)21-24-25-22(29)31-21/h3-9,18-19,27H,10-12H2,1-2H3,(H,23,28)(H,25,29)/t18-,19+/m0/s1.
What are the key properties of 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide?
4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 143651251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).