N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

C26H26N6O3S — CID 145351773

IUPACN-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4csc(N5CCN(C)CC5)n4)c3)ccc12
InChIInChI=1S/C26H26N6O3S/c1-27-24(33)21-5-3-4-17-14-18(6-7-20(17)21)35-19-8-9-28-23(15-19)30-25(34)22-16-36-26(29-22)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H,27,33)(H,28,30,34)
InChIKeyVVQBKPFSMFIMAH-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.85
Rot. Bonds6

About N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 145351773) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID145351773
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC NameN-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4csc(N5CCN(C)CC5)n4)c3)ccc12
InChIInChI=1S/C26H26N6O3S/c1-27-24(33)21-5-3-4-17-14-18(6-7-20(17)21)35-19-8-9-28-23(15-19)30-25(34)22-16-36-26(29-22)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H,27,33)(H,28,30,34)
InChIKeyVVQBKPFSMFIMAH-UHFFFAOYSA-N
XLogP3.85
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (CID 145351773) is N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4csc(N5CCN(C)CC5)n4)c3)ccc12.
What is the InChIKey of N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VVQBKPFSMFIMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-27-24(33)21-5-3-4-17-14-18(6-7-20(17)21)35-19-8-9-28-23(15-19)30-25(34)22-16-36-26(29-22)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H,27,33)(H,28,30,34).
What are the key properties of N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145351773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).