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

C28H31N5O3S2 — CID 143651183

IUPAC4-[(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
SMILESCCc1nc(Cc2ccccc2)sc1COc1ccc(C(=O)NC[C@@H]2CN(C)C[C@@H]2c2n[nH]c(=O)s2)cc1
InChIInChI=1S/C28H31N5O3S2/c1-3-23-24(37-25(30-23)13-18-7-5-4-6-8-18)17-36-21-11-9-19(10-12-21)26(34)29-14-20-15-33(2)16-22(20)27-31-32-28(35)38-27/h4-12,20,22H,3,13-17H2,1-2H3,(H,29,34)(H,32,35)/t20-,22+/m1/s1
InChIKeyJXSUKQOGKUSSJJ-IRLDBZIGSA-N
MW549.72 g/mol
LogP4.10
Rot. Bonds10

About 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

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 (PubChem CID 143651183) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID143651183
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC Name4-[(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
SMILESCCc1nc(Cc2ccccc2)sc1COc1ccc(C(=O)NC[C@@H]2CN(C)C[C@@H]2c2n[nH]c(=O)s2)cc1
InChIInChI=1S/C28H31N5O3S2/c1-3-23-24(37-25(30-23)13-18-7-5-4-6-8-18)17-36-21-11-9-19(10-12-21)26(34)29-14-20-15-33(2)16-22(20)27-31-32-28(35)38-27/h4-12,20,22H,3,13-17H2,1-2H3,(H,29,34)(H,32,35)/t20-,22+/m1/s1
InChIKeyJXSUKQOGKUSSJJ-IRLDBZIGSA-N
XLogP4.10
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
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
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
4-[(8-ethylquinolin-5-yl)methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143650491
N-methyl-4-phenylmethoxybenzamide
CID 2996745
4-[(2-methoxyquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)ethyl]benzamide
CID 143650677
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-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
N-[(1-methylpiperidin-3-yl)methyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 71998635
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-2-phenylethyl]benzamide
CID 143650504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(Cc2ccccc2)sc1COc1ccc(C(=O)NC[C@@H]2CN(C)C[C@@H]2c2n[nH]c(=O)s2)cc1.
What is the InChIKey of 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?
The InChIKey is JXSUKQOGKUSSJJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-3-23-24(37-25(30-23)13-18-7-5-4-6-8-18)17-36-21-11-9-19(10-12-21)26(34)29-14-20-15-33(2)16-22(20)27-31-32-28(35)38-27/h4-12,20,22H,3,13-17H2,1-2H3,(H,29,34)(H,32,35)/t20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.72 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143651183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).