N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C24H27FN4O3S — CID 91668657

IUPACN-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccc(OCCCF)cn3)C2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-17(28-24(30)22-14-26-16-33-22)18-3-5-19(6-4-18)32-21-9-11-29(15-21)23-8-7-20(13-27-23)31-12-2-10-25/h3-8,13-14,16-17,21H,2,9-12,15H2,1H3,(H,28,30)/t17-,21+/m0/s1
InChIKeyGDDFEGQZDBIJQT-LAUBAEHRSA-N
MW470.57 g/mol
LogP4.43
Rot. Bonds10

About N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668657) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668657
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccc(OCCCF)cn3)C2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-17(28-24(30)22-14-26-16-33-22)18-3-5-19(6-4-18)32-21-9-11-29(15-21)23-8-7-20(13-27-23)31-12-2-10-25/h3-8,13-14,16-17,21H,2,9-12,15H2,1H3,(H,28,30)/t17-,21+/m0/s1
InChIKeyGDDFEGQZDBIJQT-LAUBAEHRSA-N
XLogP4.43
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668657) is N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccc(OCCCF)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GDDFEGQZDBIJQT-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-17(28-24(30)22-14-26-16-33-22)18-3-5-19(6-4-18)32-21-9-11-29(15-21)23-8-7-20(13-27-23)31-12-2-10-25/h3-8,13-14,16-17,21H,2,9-12,15H2,1H3,(H,28,30)/t17-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).