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

C23H23N7O2S — CID 71060760

IUPAC2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(C#N)c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H23N7O2S/c1-29-8-10-30(11-9-29)14-15-2-4-16(5-3-15)21(32)28-23-19(20(25)31)27-22(33-23)17-6-7-26-18(12-17)13-24/h2-7,12H,8-11,14H2,1H3,(H2,25,31)(H,28,32)
InChIKeyQXLKSIFNOSQVJY-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.18
Rot. Bonds6

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

2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 71060760) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID71060760
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(C#N)c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H23N7O2S/c1-29-8-10-30(11-9-29)14-15-2-4-16(5-3-15)21(32)28-23-19(20(25)31)27-22(33-23)17-6-7-26-18(12-17)13-24/h2-7,12H,8-11,14H2,1H3,(H2,25,31)(H,28,32)
InChIKeyQXLKSIFNOSQVJY-UHFFFAOYSA-N
XLogP2.18
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 71060760) is 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(C#N)c4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is QXLKSIFNOSQVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-29-8-10-30(11-9-29)14-15-2-4-16(5-3-15)21(32)28-23-19(20(25)31)27-22(33-23)17-6-7-26-18(12-17)13-24/h2-7,12H,8-11,14H2,1H3,(H2,25,31)(H,28,32).
What are the key properties of 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).