N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C34H30N8O2S — CID 67005648

IUPACN-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C34H30N8O2S/c1-23(43)40-16-18-41(19-17-40)28-12-10-26(11-13-28)37-33-35-15-14-29(38-33)31-30(39-34-42(31)20-21-45-34)25-8-5-9-27(22-25)36-32(44)24-6-3-2-4-7-24/h2-15,20-22H,16-19H2,1H3,(H,36,44)(H,35,37,38)
InChIKeyCEGMUPNKYZDFCU-UHFFFAOYSA-N
MW614.74 g/mol
LogP6.18
Rot. Bonds7

About N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005648) has the molecular formula C34H30N8O2S and a molecular weight of 614.74 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005648
Molecular FormulaC34H30N8O2S
Molecular Weight614.74 g/mol
Exact Mass614.22
IUPAC NameN-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C34H30N8O2S/c1-23(43)40-16-18-41(19-17-40)28-12-10-26(11-13-28)37-33-35-15-14-29(38-33)31-30(39-34-42(31)20-21-45-34)25-8-5-9-27(22-25)36-32(44)24-6-3-2-4-7-24/h2-15,20-22H,16-19H2,1H3,(H,36,44)(H,35,37,38)
InChIKeyCEGMUPNKYZDFCU-UHFFFAOYSA-N
XLogP6.18
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005648) is N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is CEGMUPNKYZDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2S/c1-23(43)40-16-18-41(19-17-40)28-12-10-26(11-13-28)37-33-35-15-14-29(38-33)31-30(39-34-42(31)20-21-45-34)25-8-5-9-27(22-25)36-32(44)24-6-3-2-4-7-24/h2-15,20-22H,16-19H2,1H3,(H,36,44)(H,35,37,38).
What are the key properties of N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 614.74 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).