N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide

C24H27N3OS — CID 100909648

IUPACN-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)N[C@H]3CN(Cc4ccccc4)C[C@H]3C)cs2)c1
InChIInChI=1S/C24H27N3OS/c1-17-7-6-10-20(11-17)24-25-21(16-29-24)12-23(28)26-22-15-27(13-18(22)2)14-19-8-4-3-5-9-19/h3-11,16,18,22H,12-15H2,1-2H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyQPBUBGNWRFKWKO-GCJKJVERSA-N
MW405.57 g/mol
LogP4.30
Rot. Bonds6

About N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide

N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 100909648) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID100909648
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)N[C@H]3CN(Cc4ccccc4)C[C@H]3C)cs2)c1
InChIInChI=1S/C24H27N3OS/c1-17-7-6-10-20(11-17)24-25-21(16-29-24)12-23(28)26-22-15-27(13-18(22)2)14-19-8-4-3-5-9-19/h3-11,16,18,22H,12-15H2,1-2H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyQPBUBGNWRFKWKO-GCJKJVERSA-N
XLogP4.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 97308491
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
N-(1-benzylpiperidin-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55655382
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-(2-methylpiperidin-3-yl)acetamide;dihydrochloride
CID 120574533
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 31959091
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]thiadiazole-4-carboxamide
CID 129429409
N-(3-aminobutyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499385
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78900004
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 41276962

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide (CID 100909648) is N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide is Cc1cccc(-c2nc(CC(=O)N[C@H]3CN(Cc4ccccc4)C[C@H]3C)cs2)c1.
What is the InChIKey of N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is QPBUBGNWRFKWKO-GCJKJVERSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17-7-6-10-20(11-17)24-25-21(16-29-24)12-23(28)26-22-15-27(13-18(22)2)14-19-8-4-3-5-9-19/h3-11,16,18,22H,12-15H2,1-2H3,(H,26,28)/t18-,22+/m1/s1.
What are the key properties of N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 405.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 100909648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).