3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole

C24H17N5OS — CID 141270473

IUPAC3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
SMILESc1ccc2c(c1)SCN2c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H17N5OS/c1-2-4-21-20(3-1)29(15-31-21)18-5-7-19(8-6-18)30-24-22(25-11-12-27-24)17-13-16-9-10-26-23(16)28-14-17/h1-14H,15H2,(H,26,28)
InChIKeySAANRGUFQFKRNN-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.01
Rot. Bonds4

About 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole

3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole (PubChem CID 141270473) has the molecular formula C24H17N5OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
PubChem CID141270473
Molecular FormulaC24H17N5OS
Molecular Weight423.50 g/mol
Exact Mass423.12
IUPAC Name3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole
SMILESc1ccc2c(c1)SCN2c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H17N5OS/c1-2-4-21-20(3-1)29(15-31-21)18-5-7-19(8-6-18)30-24-22(25-11-12-27-24)17-13-16-9-10-26-23(16)28-14-17/h1-14H,15H2,(H,26,28)
InChIKeySAANRGUFQFKRNN-UHFFFAOYSA-N
XLogP6.01
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(phenoxymethyl)-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025793
N-(3-Methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56849556
N-[4-[(3-Benzo[b]thien-7-yl-2-pyrazinyl)oxy]phenyl]-2-pyridinamine
CID 59374304
3-N-[2-[1-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)ethylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
CID 14545042
2-(Phenoxymethyl)-4-(6-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl)thiazole
CID 90368208
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24957003
3-fluoro-4-[(2-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)oxy]aniline
CID 141307816
2-[3-ethylsulfanyl-5-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-1H-imidazo[4,5-c]pyridin-3-ium
CID 142460988
4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide
CID 143556148
2-[[5-[4-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-methyl-2H-pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 145248957
N'-[4-(7H-purin-6-yloxy)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanediamine
CID 155206681
(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
CID 155796540

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole (CID 141270473) is 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole is c1ccc2c(c1)SCN2c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
The InChIKey is SAANRGUFQFKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS/c1-2-4-21-20(3-1)29(15-31-21)18-5-7-19(8-6-18)30-24-22(25-11-12-27-24)17-13-16-9-10-26-23(16)28-14-17/h1-14H,15H2,(H,26,28).
What are the key properties of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole?
3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole has a molecular weight of 423.50 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 141270473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).