4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde

C25H25N5OS — CID 87280143

IUPAC4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde
SMILESCc1ccc(C=O)cc1-c1cnc2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1
InChIInChI=1S/C25H25N5OS/c1-17-3-4-18(16-31)13-22(17)19-14-23-24(26-15-19)32-25(28-23)27-20-5-7-21(8-6-20)30-11-9-29(2)10-12-30/h3-8,13-16H,9-12H2,1-2H3,(H,27,28)
InChIKeyYDALTQSMDGWWNG-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.97
Rot. Bonds5

About 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde

4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde (PubChem CID 87280143) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde
PubChem CID87280143
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde
SMILESCc1ccc(C=O)cc1-c1cnc2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1
InChIInChI=1S/C25H25N5OS/c1-17-3-4-18(16-31)13-22(17)19-14-23-24(26-15-19)32-25(28-23)27-20-5-7-21(8-6-20)30-11-9-29(2)10-12-30/h3-8,13-16H,9-12H2,1-2H3,(H,27,28)
InChIKeyYDALTQSMDGWWNG-UHFFFAOYSA-N
XLogP4.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 59626916
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde
CID 171471470
N-methyl-6-[2-methyl-5-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]amino]phenyl]quinazolin-2-amine
CID 58829269
1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde
CID 89494117
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637339
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]urea
CID 171512576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde?
The IUPAC name of 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde (CID 87280143) is 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde.
What is the SMILES notation for 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde?
The canonical SMILES for 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde is Cc1ccc(C=O)cc1-c1cnc2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1.
What is the InChIKey of 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde?
The InChIKey is YDALTQSMDGWWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-17-3-4-18(16-31)13-22(17)19-14-23-24(26-15-19)32-25(28-23)27-20-5-7-21(8-6-20)30-11-9-29(2)10-12-30/h3-8,13-16H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde?
4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde has a molecular weight of 443.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-[1,3]thiazolo[5,4-b]pyridin-6-yl]benzaldehyde is sourced from PubChem (CID 87280143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).