N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

C29H37N7O3S — CID 70955403

IUPACN-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(N2CCC[C@@H]2CC)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C29H37N7O3S/c1-3-12-30-26(37)23-18-21(36-15-5-7-20(36)4-2)8-9-24(23)33-27(38)25-19-40-29(34-25)35-16-10-22(11-17-35)39-28-31-13-6-14-32-28/h6,8-9,13-14,18-20,22H,3-5,7,10-12,15-17H2,1-2H3,(H,30,37)(H,33,38)/t20-/m0/s1
InChIKeyXPMGEIZJUQRLEC-FQEVSTJZSA-N
MW563.73 g/mol
LogP4.75
Rot. Bonds10

About N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70955403) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID70955403
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC NameN-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1cc(N2CCC[C@@H]2CC)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C29H37N7O3S/c1-3-12-30-26(37)23-18-21(36-15-5-7-20(36)4-2)8-9-24(23)33-27(38)25-19-40-29(34-25)35-16-10-22(11-17-35)39-28-31-13-6-14-32-28/h6,8-9,13-14,18-20,22H,3-5,7,10-12,15-17H2,1-2H3,(H,30,37)(H,33,38)/t20-/m0/s1
InChIKeyXPMGEIZJUQRLEC-FQEVSTJZSA-N
XLogP4.75
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (CID 70955403) is N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is CCCNC(=O)c1cc(N2CCC[C@@H]2CC)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1.
What is the InChIKey of N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is XPMGEIZJUQRLEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-3-12-30-26(37)23-18-21(36-15-5-7-20(36)4-2)8-9-24(23)33-27(38)25-19-40-29(34-25)35-16-10-22(11-17-35)39-28-31-13-6-14-32-28/h6,8-9,13-14,18-20,22H,3-5,7,10-12,15-17H2,1-2H3,(H,30,37)(H,33,38)/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?
N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).