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

C27H22N6O2S2 — CID 44572539

IUPAC2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIInChI=1S/C27H22N6O2S2/c1-16-8-9-18(13-21(16)33-27-30-15-24(37-27)17-5-4-12-29-14-17)31-25(34)22-10-11-23(36-22)26(35)32-20-7-3-2-6-19(20)28/h2-15H,28H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyHYGZPVUYBNKBRK-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.41
Rot. Bonds7

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

2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (PubChem CID 44572539) has the molecular formula C27H22N6O2S2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
PubChem CID44572539
Molecular FormulaC27H22N6O2S2
Molecular Weight526.65 g/mol
Exact Mass526.12
IUPAC Name2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIInChI=1S/C27H22N6O2S2/c1-16-8-9-18(13-21(16)33-27-30-15-24(37-27)17-5-4-12-29-14-17)31-25(34)22-10-11-23(36-22)26(35)32-20-7-3-2-6-19(20)28/h2-15H,28H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyHYGZPVUYBNKBRK-UHFFFAOYSA-N
XLogP6.41
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (CID 44572539) is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1.
What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is HYGZPVUYBNKBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S2/c1-16-8-9-18(13-21(16)33-27-30-15-24(37-27)17-5-4-12-29-14-17)31-25(34)22-10-11-23(36-22)26(35)32-20-7-3-2-6-19(20)28/h2-15H,28H2,1H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 526.65 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 44572539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).