N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide

C27H25N7O2S — CID 169106659

IUPACN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESCc1ncnc2ccc(-c3sc(NC(=O)N4CCN(C5COC5)CC4)nc3-c3cccc(C#N)c3)cc12
InChIInChI=1S/C27H25N7O2S/c1-17-22-12-20(5-6-23(22)30-16-29-17)25-24(19-4-2-3-18(11-19)13-28)31-26(37-25)32-27(35)34-9-7-33(8-10-34)21-14-36-15-21/h2-6,11-12,16,21H,7-10,14-15H2,1H3,(H,31,32,35)
InChIKeyLZEQCELLCXNCOB-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.15
Rot. Bonds4

About N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide

N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide (PubChem CID 169106659) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide
PubChem CID169106659
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC NameN-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide
SMILESCc1ncnc2ccc(-c3sc(NC(=O)N4CCN(C5COC5)CC4)nc3-c3cccc(C#N)c3)cc12
InChIInChI=1S/C27H25N7O2S/c1-17-22-12-20(5-6-23(22)30-16-29-17)25-24(19-4-2-3-18(11-19)13-28)31-26(37-25)32-27(35)34-9-7-33(8-10-34)21-14-36-15-21/h2-6,11-12,16,21H,7-10,14-15H2,1H3,(H,31,32,35)
InChIKeyLZEQCELLCXNCOB-UHFFFAOYSA-N
XLogP4.15
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide (CID 169106659) is N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide is Cc1ncnc2ccc(-c3sc(NC(=O)N4CCN(C5COC5)CC4)nc3-c3cccc(C#N)c3)cc12.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
The InChIKey is LZEQCELLCXNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-17-22-12-20(5-6-23(22)30-16-29-17)25-24(19-4-2-3-18(11-19)13-28)31-26(37-25)32-27(35)34-9-7-33(8-10-34)21-14-36-15-21/h2-6,11-12,16,21H,7-10,14-15H2,1H3,(H,31,32,35).
What are the key properties of N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide?
N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(4-methylquinazolin-6-yl)-1,3-thiazol-2-yl]-4-(oxetan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 169106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).