1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

C22H27F2N7OS — CID 142682089

IUPAC1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(F)cc4F)nc3s2)CC1
InChIInChI=1S/C22H27F2N7OS/c1-3-30-10-12-31(13-11-30)9-8-25-21(32)28-22-26-17-5-7-19(27-20(17)33-22)29(2)18-6-4-15(23)14-16(18)24/h4-7,14H,3,8-13H2,1-2H3,(H2,25,26,28,32)
InChIKeyPUHXPLCAAWHOKA-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.50
Rot. Bonds7

About 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (PubChem CID 142682089) has the molecular formula C22H27F2N7OS and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
PubChem CID142682089
Molecular FormulaC22H27F2N7OS
Molecular Weight475.57 g/mol
Exact Mass475.20
IUPAC Name1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(F)cc4F)nc3s2)CC1
InChIInChI=1S/C22H27F2N7OS/c1-3-30-10-12-31(13-11-30)9-8-25-21(32)28-22-26-17-5-7-19(27-20(17)33-22)29(2)18-6-4-15(23)14-16(18)24/h4-7,14H,3,8-13H2,1-2H3,(H2,25,26,28,32)
InChIKeyPUHXPLCAAWHOKA-UHFFFAOYSA-N
XLogP3.50
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea
CID 142682123
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
CID 142682180
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]urea
CID 142682139
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
CID 142681980
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 142682017
1-[5-(N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]urea
CID 142682011
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 87481443
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 142682136
1-[4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 24772564

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (CID 142682089) is 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is CCN1CCN(CCNC(=O)Nc2nc3ccc(N(C)c4ccc(F)cc4F)nc3s2)CC1.
What is the InChIKey of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The InChIKey is PUHXPLCAAWHOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7OS/c1-3-30-10-12-31(13-11-30)9-8-25-21(32)28-22-26-17-5-7-19(27-20(17)33-22)29(2)18-6-4-15(23)14-16(18)24/h4-7,14H,3,8-13H2,1-2H3,(H2,25,26,28,32).
What are the key properties of 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea has a molecular weight of 475.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 142682089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).