N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C23H31N5O4S — CID 70956759

IUPACN-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(C2CCNC2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C23H31N5O4S/c1-31-10-8-25-21(29)18-11-15(16-5-7-24-12-16)3-4-19(18)26-22(30)20-14-33-23(27-20)28-9-6-17(13-28)32-2/h3-4,11,14,16-17,24H,5-10,12-13H2,1-2H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1
InChIKeyVXIMOXMDQJJDEM-DJNXLDHESA-N
MW473.60 g/mol
LogP2.07
Rot. Bonds9

About N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70956759) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID70956759
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC NameN-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(C2CCNC2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C23H31N5O4S/c1-31-10-8-25-21(29)18-11-15(16-5-7-24-12-16)3-4-19(18)26-22(30)20-14-33-23(27-20)28-9-6-17(13-28)32-2/h3-4,11,14,16-17,24H,5-10,12-13H2,1-2H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1
InChIKeyVXIMOXMDQJJDEM-DJNXLDHESA-N
XLogP2.07
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956680
N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527892
N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527797
N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70845966
tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate
CID 70955477
N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134020
N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134004
N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955441
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 67528455
N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
CID 143796907
N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955236

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 70956759) is N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(C2CCNC2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.
What is the InChIKey of N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VXIMOXMDQJJDEM-DJNXLDHESA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-31-10-8-25-21(29)18-11-15(16-5-7-24-12-16)3-4-19(18)26-22(30)20-14-33-23(27-20)28-9-6-17(13-28)32-2/h3-4,11,14,16-17,24H,5-10,12-13H2,1-2H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1.
What are the key properties of N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).