N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide

C20H26N4O3S — CID 11304200

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide
SMILESCN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-23(19(27)8-7-18(26)22-20-21-10-12-28-20)17(15-5-3-2-4-6-15)14-24-11-9-16(25)13-24/h2-6,10,12,16-17,25H,7-9,11,13-14H2,1H3,(H,21,22,26)/t16-,17+/m0/s1
InChIKeyUSGVMHCKEFUUML-DLBZAZTESA-N
MW402.52 g/mol
LogP2.13
Rot. Bonds8

About N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 11304200) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID11304200
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide
SMILESCN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-23(19(27)8-7-18(26)22-20-21-10-12-28-20)17(15-5-3-2-4-6-15)14-24-11-9-16(25)13-24/h2-6,10,12,16-17,25H,7-9,11,13-14H2,1H3,(H,21,22,26)/t16-,17+/m0/s1
InChIKeyUSGVMHCKEFUUML-DLBZAZTESA-N
XLogP2.13
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N1-methyl-N3-(thiazol-2-yl)malonamide
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N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 647693
1-(4-ethylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 648907
N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-thiophen-2-ylmethyl-succinamide
CID 3205311
N-(Isopropylcarbamoyl-methyl)-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205462
N-[tert-Butylcarbamoyl-(4-fluoro-phenyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 3205492
N-(4-Fluoro-benzyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205627
2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 3827607
1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid thiazol-2-ylamide
CID 3160076
5-Oxo-1-(1-phenyl-ethyl)-pyrrolidine-3-carboxylic acid thiazol-2-ylamide
CID 3160085
N-(1-Phenyl-ethyl)-N'-thiazol-2-yl-oxalamide
CID 5096351
2-phenyl-2-(1-pyrrolidinyl)-N-(1,3-thiazol-2-yl)acetamide
CID 5168984

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide (CID 11304200) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide is CN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is USGVMHCKEFUUML-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-23(19(27)8-7-18(26)22-20-21-10-12-28-20)17(15-5-3-2-4-6-15)14-24-11-9-16(25)13-24/h2-6,10,12,16-17,25H,7-9,11,13-14H2,1H3,(H,21,22,26)/t16-,17+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 402.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 11304200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).