[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone

C26H25FN4OS — CID 10115508

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2CNc2nccc3ccccc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25FN4OS/c1-17-30-23(24(33-17)19-9-11-20(27)12-10-19)26(32)31-15-5-4-7-21(31)16-29-25-22-8-3-2-6-18(22)13-14-28-25/h2-3,6,8-14,21H,4-5,7,15-16H2,1H3,(H,28,29)
InChIKeyKNKXYPAXVDABDO-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.91
Rot. Bonds5

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone (PubChem CID 10115508) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone
PubChem CID10115508
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2CNc2nccc3ccccc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25FN4OS/c1-17-30-23(24(33-17)19-9-11-20(27)12-10-19)26(32)31-15-5-4-7-21(31)16-29-25-22-8-3-2-6-18(22)13-14-28-25/h2-3,6,8-14,21H,4-5,7,15-16H2,1H3,(H,28,29)
InChIKeyKNKXYPAXVDABDO-UHFFFAOYSA-N
XLogP5.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone (CID 10115508) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone is Cc1nc(C(=O)N2CCCCC2CNc2nccc3ccccc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is KNKXYPAXVDABDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-17-30-23(24(33-17)19-9-11-20(27)12-10-19)26(32)31-15-5-4-7-21(31)16-29-25-22-8-3-2-6-18(22)13-14-28-25/h2-3,6,8-14,21H,4-5,7,15-16H2,1H3,(H,28,29).
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 460.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10115508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).