1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea

C23H29ClFN7OS — CID 87893260

IUPAC1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCNC(=O)Nc2nc3ccc(NCc4ccc(Cl)cc4F)nc3s2)CC1
InChIInChI=1S/C23H29ClFN7OS/c1-31-10-12-32(13-11-31)9-3-2-8-26-22(33)30-23-28-19-6-7-20(29-21(19)34-23)27-15-16-4-5-17(24)14-18(16)25/h4-7,14H,2-3,8-13,15H2,1H3,(H,27,29)(H2,26,28,30,33)
InChIKeyZHPXAUYJHNJRCP-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.24
Rot. Bonds9

About 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea

1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 87893260) has the molecular formula C23H29ClFN7OS and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID87893260
Molecular FormulaC23H29ClFN7OS
Molecular Weight506.05 g/mol
Exact Mass505.18
IUPAC Name1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCNC(=O)Nc2nc3ccc(NCc4ccc(Cl)cc4F)nc3s2)CC1
InChIInChI=1S/C23H29ClFN7OS/c1-31-10-12-32(13-11-31)9-3-2-8-26-22(33)30-23-28-19-6-7-20(29-21(19)34-23)27-15-16-4-5-17(24)14-18(16)25/h4-7,14H,2-3,8-13,15H2,1H3,(H,27,29)(H2,26,28,30,33)
InChIKeyZHPXAUYJHNJRCP-UHFFFAOYSA-N
XLogP4.24
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.24
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-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
CID 87892605
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-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 87818166
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-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 142682089
ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate
CID 87813175
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
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
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
methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
CID 25123823

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 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) is 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea is CN1CCN(CCCCNC(=O)Nc2nc3ccc(NCc4ccc(Cl)cc4F)nc3s2)CC1.
What is the InChIKey of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is ZHPXAUYJHNJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7OS/c1-31-10-12-32(13-11-31)9-3-2-8-26-22(33)30-23-28-19-6-7-20(29-21(19)34-23)27-15-16-4-5-17(24)14-18(16)25/h4-7,14H,2-3,8-13,15H2,1H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 506.05 g/mol, XLogP of 4.24, 9 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-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 87893260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).