N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide

C25H22N6O2S — CID 56933615

IUPACN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3)n2)c1
InChIInChI=1S/C25H22N6O2S/c1-33-19-9-5-8-18(16-19)21-22(31-14-15-34-25(31)30-21)20-10-11-27-24(29-20)28-13-12-26-23(32)17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyWZMDUFHQBUYUNR-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.37
Rot. Bonds8

About N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 56933615) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID56933615
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3)n2)c1
InChIInChI=1S/C25H22N6O2S/c1-33-19-9-5-8-18(16-19)21-22(31-14-15-34-25(31)30-21)20-10-11-27-24(29-20)28-13-12-26-23(32)17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyWZMDUFHQBUYUNR-UHFFFAOYSA-N
XLogP4.37
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide (CID 56933615) is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is WZMDUFHQBUYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-33-19-9-5-8-18(16-19)21-22(31-14-15-34-25(31)30-21)20-10-11-27-24(29-20)28-13-12-26-23(32)17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 470.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 56933615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).