5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide

C22H17N5O3S2 — CID 44572584

IUPAC5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIInChI=1S/C22H17N5O3S2/c28-20(27-30)9-7-17-6-8-18(31-17)21(29)25-15-4-1-5-16(11-15)26-22-24-13-19(32-22)14-3-2-10-23-12-14/h1-13,30H,(H,24,26)(H,25,29)(H,27,28)/b9-7+
InChIKeyIKGFSNOPTDDJGY-VQHVLOKHSA-N
MW463.54 g/mol
LogP4.78
Rot. Bonds7

About 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide

5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide (PubChem CID 44572584) has the molecular formula C22H17N5O3S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide
PubChem CID44572584
Molecular FormulaC22H17N5O3S2
Molecular Weight463.54 g/mol
Exact Mass463.08
IUPAC Name5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIInChI=1S/C22H17N5O3S2/c28-20(27-30)9-7-17-6-8-18(31-17)21(29)25-15-4-1-5-16(11-15)26-22-24-13-19(32-22)14-3-2-10-23-12-14/h1-13,30H,(H,24,26)(H,25,29)(H,27,28)/b9-7+
InChIKeyIKGFSNOPTDDJGY-VQHVLOKHSA-N
XLogP4.78
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
N-cyclopentyl-4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11509810
N-methyl-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11530187
N-benzyl-4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11711734
(E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)benzamide
CID 42613483
4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 44572489
N1-(2-aminophenyl)-N4-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)terephthalamide
CID 44572490
N2-(2-aminophenyl)-N5-(3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)pyridine-2,5-dicarboxamide
CID 44572491
N2-(2-aminophenyl)-N5-(3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)thiophene-2,5-dicarboxamide
CID 44572538
N1-hydroxy-N4-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)terephthalamide
CID 44572581
(E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)benzamide
CID 44572582
N-cyclohexyl-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
CID 121476982

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide (CID 44572584) is 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide is O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO.
What is the InChIKey of 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide?
The InChIKey is IKGFSNOPTDDJGY-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H17N5O3S2/c28-20(27-30)9-7-17-6-8-18(31-17)21(29)25-15-4-1-5-16(11-15)26-22-24-13-19(32-22)14-3-2-10-23-12-14/h1-13,30H,(H,24,26)(H,25,29)(H,27,28)/b9-7+.
What are the key properties of 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide?
5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 44572584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).