2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide

C23H30FN5O4S — CID 67528455

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CN2CCOCC2)ccc1NC(=O)c1csc(N2CC[C@H](F)C2)n1
InChIInChI=1S/C23H30FN5O4S/c1-32-9-5-25-21(30)18-12-16(13-28-7-10-33-11-8-28)2-3-19(18)26-22(31)20-15-34-23(27-20)29-6-4-17(24)14-29/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,25,30)(H,26,31)/t17-/m0/s1
InChIKeyNKJABTDTPBCCSS-KRWDZBQOSA-N
MW491.59 g/mol
LogP2.15
Rot. Bonds9

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 67528455) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID67528455
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CN2CCOCC2)ccc1NC(=O)c1csc(N2CC[C@H](F)C2)n1
InChIInChI=1S/C23H30FN5O4S/c1-32-9-5-25-21(30)18-12-16(13-28-7-10-33-11-8-28)2-3-19(18)26-22(31)20-15-34-23(27-20)29-6-4-17(24)14-29/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,25,30)(H,26,31)/t17-/m0/s1
InChIKeyNKJABTDTPBCCSS-KRWDZBQOSA-N
XLogP2.15
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.15
H-Bond Donors ≤ 52
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-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955441
N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527892
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
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-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955236
N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134020
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
N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 70869922
N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134004
N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956759
N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide
CID 143796894

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 67528455) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(CN2CCOCC2)ccc1NC(=O)c1csc(N2CC[C@H](F)C2)n1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NKJABTDTPBCCSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-32-9-5-25-21(30)18-12-16(13-28-7-10-33-11-8-28)2-3-19(18)26-22(31)20-15-34-23(27-20)29-6-4-17(24)14-29/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,25,30)(H,26,31)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67528455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).