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

C22H23ClN6O2S — CID 71060803

IUPAC2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4Cl)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H23ClN6O2S/c1-28-8-10-29(11-9-28)13-14-2-4-15(5-3-14)20(31)27-22-18(19(24)30)26-21(32-22)16-6-7-25-12-17(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,30)(H,27,31)
InChIKeySGSXSDRBQOSVBH-UHFFFAOYSA-N
MW470.99 g/mol
LogP2.96
Rot. Bonds6

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

2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 71060803) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID71060803
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4Cl)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H23ClN6O2S/c1-28-8-10-29(11-9-28)13-14-2-4-15(5-3-14)20(31)27-22-18(19(24)30)26-21(32-22)16-6-7-25-12-17(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,30)(H,27,31)
InChIKeySGSXSDRBQOSVBH-UHFFFAOYSA-N
XLogP2.96
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 71060803) is 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4Cl)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is SGSXSDRBQOSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-28-8-10-29(11-9-28)13-14-2-4-15(5-3-14)20(31)27-22-18(19(24)30)26-21(32-22)16-6-7-25-12-17(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,30)(H,27,31).
What are the key properties of 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 470.99 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).