1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea

C24H29ClFN7O2S — CID 142681986

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea
SMILESCCC(=O)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4F)nc3s2)CC1
InChIInChI=1S/C24H29ClFN7O2S/c1-3-21(34)33-13-11-32(12-14-33)10-4-9-27-23(35)30-24-28-18-6-8-20(29-22(18)36-24)31(2)19-7-5-16(25)15-17(19)26/h5-8,15H,3-4,9-14H2,1-2H3,(H2,27,28,30,35)
InChIKeyYHGMONQPUSDQRS-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.32
Rot. Bonds8

About 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea (PubChem CID 142681986) has the molecular formula C24H29ClFN7O2S and a molecular weight of 534.06 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-propanoylpiperazin-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-propanoylpiperazin-1-yl)propyl]urea
PubChem CID142681986
Molecular FormulaC24H29ClFN7O2S
Molecular Weight534.06 g/mol
Exact Mass533.18
IUPAC Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea
SMILESCCC(=O)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4F)nc3s2)CC1
InChIInChI=1S/C24H29ClFN7O2S/c1-3-21(34)33-13-11-32(12-14-33)10-4-9-27-23(35)30-24-28-18-6-8-20(29-22(18)36-24)31(2)19-7-5-16(25)15-17(19)26/h5-8,15H,3-4,9-14H2,1-2H3,(H2,27,28,30,35)
InChIKeyYHGMONQPUSDQRS-UHFFFAOYSA-N
XLogP4.32
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 10409032
(2S)-N-[1-(4-chlorophenyl)-2-oxo-3-(1,3-thiazol-4-ylmethyl)-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
CID 70980711
5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612235
4-(6-chloropyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 44396107
2-{2-[(5-Chloropyridin-2-yl)amino]-1,3-thiazol-4-yl}-1-[4-(2-fluorophenyl)piperazin-1-yl]ethan-1-one
CID 49677983
N-Ethyl-1-[5-(3-fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]piperidine-4-carboxamide
CID 53187207
N-[3-(dimethylamino)propyl]-1-[5-(3-fluorophenyl)[1,3]thiazolo[5,4-b]pyridin-2-yl]piperidine-4-carboxamide
CID 53187208
1-[5-(3-Fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]-N-(propan-2-YL)piperidine-4-carboxamide
CID 53187209
N-[2-(Dimethylamino)ethyl]-1-[5-(3-fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]piperidine-4-carboxamide
CID 53187215
1-[5-(2-Fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]-N-propylpiperidine-4-carboxamide
CID 53187221
N-Ethyl-1-[5-(2-fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]piperidine-4-carboxamide
CID 53187222
N-[3-(Dimethylamino)propyl]-1-[5-(2-fluorophenyl)-[1,3]thiazolo[5,4-B]pyridin-2-YL]piperidine-4-carboxamide
CID 53187223

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-propanoylpiperazin-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-propanoylpiperazin-1-yl)propyl]urea (CID 142681986) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-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-propanoylpiperazin-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-propanoylpiperazin-1-yl)propyl]urea is CCC(=O)N1CCN(CCCNC(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4F)nc3s2)CC1.
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-propanoylpiperazin-1-yl)propyl]urea?
The InChIKey is YHGMONQPUSDQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O2S/c1-3-21(34)33-13-11-32(12-14-33)10-4-9-27-23(35)30-24-28-18-6-8-20(29-22(18)36-24)31(2)19-7-5-16(25)15-17(19)26/h5-8,15H,3-4,9-14H2,1-2H3,(H2,27,28,30,35).
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-propanoylpiperazin-1-yl)propyl]urea?
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-propanoylpiperazin-1-yl)propyl]urea has a molecular weight of 534.06 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 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-propanoylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 142681986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).