5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C22H22N6O3S — CID 71060757

IUPAC5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H22N6O3S/c1-27-10-12-28(13-11-27)22(31)16-4-2-14(3-5-16)19(30)26-21-17(18(23)29)25-20(32-21)15-6-8-24-9-7-15/h2-9H,10-13H2,1H3,(H2,23,29)(H,26,30)
InChIKeyGYYWMDGSCLNAQU-UHFFFAOYSA-N
MW450.52 g/mol
LogP1.94
Rot. Bonds5

About 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 71060757) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID71060757
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H22N6O3S/c1-27-10-12-28(13-11-27)22(31)16-4-2-14(3-5-16)19(30)26-21-17(18(23)29)25-20(32-21)15-6-8-24-9-7-15/h2-9H,10-13H2,1H3,(H2,23,29)(H,26,30)
InChIKeyGYYWMDGSCLNAQU-UHFFFAOYSA-N
XLogP1.94
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 71060757) is 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CN1CCN(C(=O)c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is GYYWMDGSCLNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-27-10-12-28(13-11-27)22(31)16-4-2-14(3-5-16)19(30)26-21-17(18(23)29)25-20(32-21)15-6-8-24-9-7-15/h2-9H,10-13H2,1H3,(H2,23,29)(H,26,30).
What are the key properties of 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylpiperazine-1-carbonyl)benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).