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

C22H26ClFN6O2S — CID 142682180

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCCN3CCC(O)CC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C22H26ClFN6O2S/c1-29(18-5-3-14(23)13-16(18)24)19-6-4-17-20(27-19)33-22(26-17)28-21(32)25-9-2-10-30-11-7-15(31)8-12-30/h3-6,13,15,31H,2,7-12H2,1H3,(H2,25,26,28,32)
InChIKeyAMQPFLYNUGQHRO-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.22
Rot. Bonds7

About 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

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 (PubChem CID 142682180) has the molecular formula C22H26ClFN6O2S and a molecular weight of 493.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
PubChem CID142682180
Molecular FormulaC22H26ClFN6O2S
Molecular Weight493.01 g/mol
Exact Mass492.15
IUPAC Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCCN3CCC(O)CC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C22H26ClFN6O2S/c1-29(18-5-3-14(23)13-16(18)24)19-6-4-17-20(27-19)33-22(26-17)28-21(32)25-9-2-10-30-11-7-15(31)8-12-30/h3-6,13,15,31H,2,7-12H2,1H3,(H2,25,26,28,32)
InChIKeyAMQPFLYNUGQHRO-UHFFFAOYSA-N
XLogP4.22
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
CID 142681980
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
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-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide
CID 142680242
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide
CID 142680206
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
CID 87892605
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-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 142682017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccc2nc(NC(=O)NCCCN3CCC(O)CC3)sc2n1)c1ccc(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is AMQPFLYNUGQHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2S/c1-29(18-5-3-14(23)13-16(18)24)19-6-4-17-20(27-19)33-22(26-17)28-21(32)25-9-2-10-30-11-7-15(31)8-12-30/h3-6,13,15,31H,2,7-12H2,1H3,(H2,25,26,28,32).
What are the key properties of 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?
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 has a molecular weight of 493.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142682180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).