2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

C21H23N5O2S — CID 53200937

IUPAC2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(N2CCN(c3nc(C(=O)NCc4ccncc4)cs3)CC2)c1
InChIInChI=1S/C21H23N5O2S/c1-28-18-4-2-3-17(13-18)25-9-11-26(12-10-25)21-24-19(15-29-21)20(27)23-14-16-5-7-22-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,27)
InChIKeyNGKACTDIAJVISX-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 53200937) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID53200937
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(N2CCN(c3nc(C(=O)NCc4ccncc4)cs3)CC2)c1
InChIInChI=1S/C21H23N5O2S/c1-28-18-4-2-3-17(13-18)25-9-11-26(12-10-25)21-24-19(15-29-21)20(27)23-14-16-5-7-22-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,27)
InChIKeyNGKACTDIAJVISX-UHFFFAOYSA-N
XLogP2.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 53200937) is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is COc1cccc(N2CCN(c3nc(C(=O)NCc4ccncc4)cs3)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NGKACTDIAJVISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-18-4-2-3-17(13-18)25-9-11-26(12-10-25)21-24-19(15-29-21)20(27)23-14-16-5-7-22-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,27).
What are the key properties of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53200937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).