2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide

C23H25FN4OS — CID 176542735

IUPAC2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide
SMILESCC1=NC=C=C(c2ccc3cnc(NC(=O)CN4CCC(C(C)F)CC4)cc3c2)S1
InChIInChI=1S/C23H25FN4OS/c1-15(24)17-6-9-28(10-7-17)14-23(29)27-22-12-20-11-18(3-4-19(20)13-26-22)21-5-8-25-16(2)30-21/h3-4,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,26,27,29)
InChIKeyOJAYSFJKHJCMIV-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.86
Rot. Bonds5

About 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide

2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide (PubChem CID 176542735) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide
PubChem CID176542735
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide
SMILESCC1=NC=C=C(c2ccc3cnc(NC(=O)CN4CCC(C(C)F)CC4)cc3c2)S1
InChIInChI=1S/C23H25FN4OS/c1-15(24)17-6-9-28(10-7-17)14-23(29)27-22-12-20-11-18(3-4-19(20)13-26-22)21-5-8-25-16(2)30-21/h3-4,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,26,27,29)
InChIKeyOJAYSFJKHJCMIV-UHFFFAOYSA-N
XLogP4.86
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide with MolForge

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Related Compounds

2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide
CID 166955080
2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138588097
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
2-morpholin-4-yl-N-(6-pyridazin-4-ylisoquinolin-3-yl)acetamide
CID 138586327
2-(4-hydroxypiperidin-1-yl)-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138590290
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687835
N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
CID 166702475
N-[3-(4-fluoropiperidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954731
2-(3-fluoropyrrolidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]acetamide
CID 138588734
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
1-(2-fluoropropyl)-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]piperidine-4-carboxamide
CID 138586986

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide?
The IUPAC name of 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide (CID 176542735) is 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide?
The canonical SMILES for 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide is CC1=NC=C=C(c2ccc3cnc(NC(=O)CN4CCC(C(C)F)CC4)cc3c2)S1.
What is the InChIKey of 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide?
The InChIKey is OJAYSFJKHJCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-15(24)17-6-9-28(10-7-17)14-23(29)27-22-12-20-11-18(3-4-19(20)13-26-22)21-5-8-25-16(2)30-21/h3-4,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide?
2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide is sourced from PubChem (CID 176542735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).