N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C26H36FN5O4S — CID 70955236

IUPACN-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H]1COCCN1Cc1ccc(NC(=O)c2csc(N3CC[C@H](OC)C3)n2)c(C(=O)NCCCF)c1
InChIInChI=1S/C26H36FN5O4S/c1-3-19-16-36-12-11-31(19)14-18-5-6-22(21(13-18)24(33)28-9-4-8-27)29-25(34)23-17-37-26(30-23)32-10-7-20(15-32)35-2/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1
InChIKeyCXFDQNCXOKNOAD-PMACEKPBSA-N
MW533.67 g/mol
LogP3.32
Rot. Bonds11

About N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70955236) has the molecular formula C26H36FN5O4S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID70955236
Molecular FormulaC26H36FN5O4S
Molecular Weight533.67 g/mol
Exact Mass533.25
IUPAC NameN-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H]1COCCN1Cc1ccc(NC(=O)c2csc(N3CC[C@H](OC)C3)n2)c(C(=O)NCCCF)c1
InChIInChI=1S/C26H36FN5O4S/c1-3-19-16-36-12-11-31(19)14-18-5-6-22(21(13-18)24(33)28-9-4-8-27)29-25(34)23-17-37-26(30-23)32-10-7-20(15-32)35-2/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1
InChIKeyCXFDQNCXOKNOAD-PMACEKPBSA-N
XLogP3.32
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CC[C@H]1COCCN1Cc1ccc(NC(=O)c2csc(N3CC[C@H](OC)C3)n2)c(C(=O)NCCCF)c1.
What is the InChIKey of N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CXFDQNCXOKNOAD-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36FN5O4S/c1-3-19-16-36-12-11-31(19)14-18-5-6-22(21(13-18)24(33)28-9-4-8-27)29-25(34)23-17-37-26(30-23)32-10-7-20(15-32)35-2/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).