5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide

C26H27N7O2S — CID 86703381

IUPAC5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C26H27N7O2S/c1-31-12-14-33(15-13-31)19-7-5-17(6-8-19)24(35)30-25-22(23(27)34)29-26(36-25)32(2)20-9-10-21-18(16-20)4-3-11-28-21/h3-11,16H,12-15H2,1-2H3,(H2,27,34)(H,30,35)
InChIKeyPYLIKXKNOBHEFT-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.56
Rot. Bonds6

About 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide

5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 86703381) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide
PubChem CID86703381
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C26H27N7O2S/c1-31-12-14-33(15-13-31)19-7-5-17(6-8-19)24(35)30-25-22(23(27)34)29-26(36-25)32(2)20-9-10-21-18(16-20)4-3-11-28-21/h3-11,16H,12-15H2,1-2H3,(H2,27,34)(H,30,35)
InChIKeyPYLIKXKNOBHEFT-UHFFFAOYSA-N
XLogP3.56
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide (CID 86703381) is 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is PYLIKXKNOBHEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-31-12-14-33(15-13-31)19-7-5-17(6-8-19)24(35)30-25-22(23(27)34)29-26(36-25)32(2)20-9-10-21-18(16-20)4-3-11-28-21/h3-11,16H,12-15H2,1-2H3,(H2,27,34)(H,30,35).
What are the key properties of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide?
5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-[methyl(quinolin-6-yl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).