N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide

C25H22FN5OS — CID 170009679

IUPACN-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4c(c3)c(C(=O)NC(C)c3cccc(F)c3)cn4C)nc2s1
InChIInChI=1S/C25H22FN5OS/c1-14(15-5-4-6-17(26)11-15)28-23(32)19-13-31(3)22-10-7-16(12-18(19)22)20-8-9-21-24(29-20)33-25(27-2)30-21/h4-14H,1-3H3,(H,27,30)(H,28,32)
InChIKeyXGKIUVYGPKJONJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.52
Rot. Bonds5

About N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide

N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide (PubChem CID 170009679) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide
PubChem CID170009679
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4c(c3)c(C(=O)NC(C)c3cccc(F)c3)cn4C)nc2s1
InChIInChI=1S/C25H22FN5OS/c1-14(15-5-4-6-17(26)11-15)28-23(32)19-13-31(3)22-10-7-16(12-18(19)22)20-8-9-21-24(29-20)33-25(27-2)30-21/h4-14H,1-3H3,(H,27,30)(H,28,32)
InChIKeyXGKIUVYGPKJONJ-UHFFFAOYSA-N
XLogP5.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide (CID 170009679) is N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide is CNc1nc2ccc(-c3ccc4c(c3)c(C(=O)NC(C)c3cccc(F)c3)cn4C)nc2s1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide?
The InChIKey is XGKIUVYGPKJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-14(15-5-4-6-17(26)11-15)28-23(32)19-13-31(3)22-10-7-16(12-18(19)22)20-8-9-21-24(29-20)33-25(27-2)30-21/h4-14H,1-3H3,(H,27,30)(H,28,32).
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide?
N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]indole-3-carboxamide is sourced from PubChem (CID 170009679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).