5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C21H24N6OS — CID 71060885

IUPAC5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C21H24N6OS/c1-26-10-12-27(13-11-26)14-15-2-4-17(5-3-15)24-21-18(19(22)28)25-20(29-21)16-6-8-23-9-7-16/h2-9,24H,10-14H2,1H3,(H2,22,28)
InChIKeyVUXSMJMFFIEGDP-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.80
Rot. Bonds6

About 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 71060885) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID71060885
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C21H24N6OS/c1-26-10-12-27(13-11-26)14-15-2-4-17(5-3-15)24-21-18(19(22)28)25-20(29-21)16-6-8-23-9-7-16/h2-9,24H,10-14H2,1H3,(H2,22,28)
InChIKeyVUXSMJMFFIEGDP-UHFFFAOYSA-N
XLogP2.80
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 71060885) is 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is VUXSMJMFFIEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-26-10-12-27(13-11-26)14-15-2-4-17(5-3-15)24-21-18(19(22)28)25-20(29-21)16-6-8-23-9-7-16/h2-9,24H,10-14H2,1H3,(H2,22,28).
What are the key properties of 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).