N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide

C31H27N5O2S — CID 175460362

IUPACN-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C31H27N5O2S/c32-27-8-4-5-9-28(27)36-30(38)23-12-10-21(11-13-23)18-34-29(37)22-14-16-24(17-15-22)31-35-20-26(39-31)19-33-25-6-2-1-3-7-25/h1-17,20,33H,18-19,32H2,(H,34,37)(H,36,38)
InChIKeyMMHVNQAUKBHQHG-UHFFFAOYSA-N
MW533.66 g/mol
LogP6.19
Rot. Bonds9

About N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide (PubChem CID 175460362) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide
PubChem CID175460362
Molecular FormulaC31H27N5O2S
Molecular Weight533.66 g/mol
Exact Mass533.19
IUPAC NameN-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C31H27N5O2S/c32-27-8-4-5-9-28(27)36-30(38)23-12-10-21(11-13-23)18-34-29(37)22-14-16-24(17-15-22)31-35-20-26(39-31)19-33-25-6-2-1-3-7-25/h1-17,20,33H,18-19,32H2,(H,34,37)(H,36,38)
InChIKeyMMHVNQAUKBHQHG-UHFFFAOYSA-N
XLogP6.19
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide (CID 175460362) is N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide?
The InChIKey is MMHVNQAUKBHQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S/c32-27-8-4-5-9-28(27)36-30(38)23-12-10-21(11-13-23)18-34-29(37)22-14-16-24(17-15-22)31-35-20-26(39-31)19-33-25-6-2-1-3-7-25/h1-17,20,33H,18-19,32H2,(H,34,37)(H,36,38).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide has a molecular weight of 533.66 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 175460362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).