2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide

C23H26N4O2S — CID 76637895

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
SMILESNc1nc(CC(=O)Nc2ccc(CC3CCC(C(O)c4ccccc4)N3)cc2)cs1
InChIInChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)
InChIKeyBDYLGPUIUMBDQP-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.30
Rot. Bonds7

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide (PubChem CID 76637895) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
PubChem CID76637895
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
SMILESNc1nc(CC(=O)Nc2ccc(CC3CCC(C(O)c4ccccc4)N3)cc2)cs1
InChIInChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)
InChIKeyBDYLGPUIUMBDQP-UHFFFAOYSA-N
XLogP3.30
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 87146739
[(2R)-5-[(4-aminophenyl)methyl]pyrrolidin-2-yl]-phenylmethanol
CID 144715838
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 172970238
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 58126616
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213889
(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
CID 146321118
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 125292950
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetamide
CID 62798897
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(1R)-1-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
CID 174516938

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide (CID 76637895) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide is Nc1nc(CC(=O)Nc2ccc(CC3CCC(C(O)c4ccccc4)N3)cc2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide?
The InChIKey is BDYLGPUIUMBDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 76637895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).