4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

C29H24N6O2S — CID 44572490

IUPAC4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIInChI=1S/C29H24N6O2S/c1-18-8-13-22(15-25(18)35-29-32-17-26(38-29)21-5-4-14-31-16-21)33-27(36)19-9-11-20(12-10-19)28(37)34-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyMMIKNEYLJPHVLH-UHFFFAOYSA-N
MW520.62 g/mol
LogP6.34
Rot. Bonds7

About 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 44572490) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID44572490
Molecular FormulaC29H24N6O2S
Molecular Weight520.62 g/mol
Exact Mass520.17
IUPAC Name4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIInChI=1S/C29H24N6O2S/c1-18-8-13-22(15-25(18)35-29-32-17-26(38-29)21-5-4-14-31-16-21)33-27(36)19-9-11-20(12-10-19)28(37)34-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyMMIKNEYLJPHVLH-UHFFFAOYSA-N
XLogP6.34
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (CID 44572490) is 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1.
What is the InChIKey of 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is MMIKNEYLJPHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-18-8-13-22(15-25(18)35-29-32-17-26(38-29)21-5-4-14-31-16-21)33-27(36)19-9-11-20(12-10-19)28(37)34-24-7-3-2-6-23(24)30/h2-17H,30H2,1H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 520.62 g/mol, XLogP of 6.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminophenyl)-1-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44572490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).