N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide

C21H17FN4O2S — CID 145392365

IUPACN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
SMILESCC(F)Oc1ccc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-12(22)28-17-6-4-13(5-7-17)20(27)26-19-9-16-8-14(2-3-15(16)10-24-19)18-11-25-21(23)29-18/h2-12H,1H3,(H2,23,25)(H,24,26,27)
InChIKeyUJDUEQWPVDNXMA-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.89
Rot. Bonds5

About N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide

N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide (PubChem CID 145392365) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
PubChem CID145392365
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
SMILESCC(F)Oc1ccc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-12(22)28-17-6-4-13(5-7-17)20(27)26-19-9-16-8-14(2-3-15(16)10-24-19)18-11-25-21(23)29-18/h2-12H,1H3,(H2,23,25)(H,24,26,27)
InChIKeyUJDUEQWPVDNXMA-UHFFFAOYSA-N
XLogP4.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
CID 176547335
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 158242384
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
CID 166787144
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide
CID 166786891
N-(5-phenyl-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 24949251
N-[3-(2-amino-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138589244
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
N-(5-chloropyrazin-2-yl)-4-propan-2-yloxybenzamide
CID 107595711
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
4-(difluoromethoxy)-N-[7-(1,3-oxazol-5-yl)quinazolin-2-yl]benzamide
CID 138589596
4-(difluoromethoxy)-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138587059

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide?
The IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide (CID 145392365) is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide.
What is the SMILES notation for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide?
The canonical SMILES for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide is CC(F)Oc1ccc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)cc1.
What is the InChIKey of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide?
The InChIKey is UJDUEQWPVDNXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-12(22)28-17-6-4-13(5-7-17)20(27)26-19-9-16-8-14(2-3-15(16)10-24-19)18-11-25-21(23)29-18/h2-12H,1H3,(H2,23,25)(H,24,26,27).
What are the key properties of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide?
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide is sourced from PubChem (CID 145392365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).