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

C23H26N6O2S — CID 71060797

IUPAC5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnccc1-c1nc(C(N)=O)c(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1
InChIInChI=1S/C23H26N6O2S/c1-15-13-25-8-7-18(15)22-26-19(20(24)30)23(32-22)27-21(31)17-5-3-16(4-6-17)14-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14H2,1-2H3,(H2,24,30)(H,27,31)
InChIKeyOMSMAWMALYCJCB-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.61
Rot. Bonds6

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

5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 71060797) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID71060797
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnccc1-c1nc(C(N)=O)c(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1
InChIInChI=1S/C23H26N6O2S/c1-15-13-25-8-7-18(15)22-26-19(20(24)30)23(32-22)27-21(31)17-5-3-16(4-6-17)14-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14H2,1-2H3,(H2,24,30)(H,27,31)
InChIKeyOMSMAWMALYCJCB-UHFFFAOYSA-N
XLogP2.61
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.61
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]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide (CID 71060797) is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cnccc1-c1nc(C(N)=O)c(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1.
What is the InChIKey of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OMSMAWMALYCJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15-13-25-8-7-18(15)22-26-19(20(24)30)23(32-22)27-21(31)17-5-3-16(4-6-17)14-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14H2,1-2H3,(H2,24,30)(H,27,31).
What are the key properties of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.61, 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]benzoyl]amino]-2-(3-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).