N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide

C28H29FN4O2S — CID 134303581

IUPACN-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccccc2F)CC1
InChIInChI=1S/C28H29FN4O2S/c1-19-27(36-18-32-19)26(16-31-28(34)23-7-4-10-25-22(23)8-5-13-30-25)33-14-11-21(12-15-33)35-17-20-6-2-3-9-24(20)29/h2-10,13,18,21,26H,11-12,14-17H2,1H3,(H,31,34)
InChIKeyZLCQRTGNUOMWFL-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.29
Rot. Bonds8

About N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide

N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (PubChem CID 134303581) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
PubChem CID134303581
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC NameN-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccccc2F)CC1
InChIInChI=1S/C28H29FN4O2S/c1-19-27(36-18-32-19)26(16-31-28(34)23-7-4-10-25-22(23)8-5-13-30-25)33-14-11-21(12-15-33)35-17-20-6-2-3-9-24(20)29/h2-10,13,18,21,26H,11-12,14-17H2,1H3,(H,31,34)
InChIKeyZLCQRTGNUOMWFL-UHFFFAOYSA-N
XLogP5.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (CID 134303581) is N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is ZLCQRTGNUOMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-19-27(36-18-32-19)26(16-31-28(34)23-7-4-10-25-22(23)8-5-13-30-25)33-14-11-21(12-15-33)35-17-20-6-2-3-9-24(20)29/h2-10,13,18,21,26H,11-12,14-17H2,1H3,(H,31,34).
What are the key properties of N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).