5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide

C25H25N7O2S — CID 90034208

IUPAC5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5cccnc45)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C25H25N7O2S/c1-31-12-14-32(15-13-31)18-9-7-17(8-10-18)23(34)30-24-21(22(26)33)29-25(35-24)28-19-6-2-4-16-5-3-11-27-20(16)19/h2-11H,12-15H2,1H3,(H2,26,33)(H,28,29)(H,30,34)
InChIKeyFZELPUUWRFBLBE-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.54
Rot. Bonds6

About 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 90034208) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID90034208
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5cccnc45)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C25H25N7O2S/c1-31-12-14-32(15-13-31)18-9-7-17(8-10-18)23(34)30-24-21(22(26)33)29-25(35-24)28-19-6-2-4-16-5-3-11-27-20(16)19/h2-11H,12-15H2,1H3,(H2,26,33)(H,28,29)(H,30,34)
InChIKeyFZELPUUWRFBLBE-UHFFFAOYSA-N
XLogP3.54
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
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-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide (CID 90034208) is 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5cccnc45)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is FZELPUUWRFBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-31-12-14-32(15-13-31)18-9-7-17(8-10-18)23(34)30-24-21(22(26)33)29-25(35-24)28-19-6-2-4-16-5-3-11-27-20(16)19/h2-11H,12-15H2,1H3,(H2,26,33)(H,28,29)(H,30,34).
What are the key properties of 5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 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-(quinolin-8-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90034208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).