(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide

C25H28N4O2S — CID 92620265

IUPAC(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(N)=O)[C@@H](c2ccc(CN(C)C(=O)Cc3csc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C25H28N4O2S/c1-28-14-21(22(15-28)24(26)31)18-10-8-17(9-11-18)13-29(2)23(30)12-20-16-32-25(27-20)19-6-4-3-5-7-19/h3-11,16,21-22H,12-15H2,1-2H3,(H2,26,31)/t21-,22+/m1/s1
InChIKeyPLXPTMZXVFTIAF-YADHBBJMSA-N
MW448.59 g/mol
LogP3.14
Rot. Bonds7

About (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide

(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 92620265) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID92620265
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(N)=O)[C@@H](c2ccc(CN(C)C(=O)Cc3csc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C25H28N4O2S/c1-28-14-21(22(15-28)24(26)31)18-10-8-17(9-11-18)13-29(2)23(30)12-20-16-32-25(27-20)19-6-4-3-5-7-19/h3-11,16,21-22H,12-15H2,1-2H3,(H2,26,31)/t21-,22+/m1/s1
InChIKeyPLXPTMZXVFTIAF-YADHBBJMSA-N
XLogP3.14
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(4-phenylphenyl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134054093
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049483
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 26973129
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4789351
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 25333543
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041197
N-benzyl-N-methyl-2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 100597836
N-[(2-chlorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 46586397
N-methyl-2-(2-oxoazepan-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 56882158
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39966421

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide (CID 92620265) is (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](C(N)=O)[C@@H](c2ccc(CN(C)C(=O)Cc3csc(-c4ccccc4)n3)cc2)C1.
What is the InChIKey of (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is PLXPTMZXVFTIAF-YADHBBJMSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28-14-21(22(15-28)24(26)31)18-10-8-17(9-11-18)13-29(2)23(30)12-20-16-32-25(27-20)19-6-4-3-5-7-19/h3-11,16,21-22H,12-15H2,1-2H3,(H2,26,31)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-methyl-4-[4-[[methyl-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92620265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).