5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C24H23N5O3S — CID 118062272

IUPAC5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CNCCO)cc1
InChIInChI=1S/C24H23N5O3S/c25-21(31)20-23(29-22(32)17-7-5-15(6-8-17)14-26-11-12-30)33-24(28-20)27-19-10-9-16-3-1-2-4-18(16)13-19/h1-10,13,26,30H,11-12,14H2,(H2,25,31)(H,27,28)(H,29,32)
InChIKeyMRRFDSXTQKJXMB-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.47
Rot. Bonds9

About 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118062272) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118062272
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CNCCO)cc1
InChIInChI=1S/C24H23N5O3S/c25-21(31)20-23(29-22(32)17-7-5-15(6-8-17)14-26-11-12-30)33-24(28-20)27-19-10-9-16-3-1-2-4-18(16)13-19/h1-10,13,26,30H,11-12,14H2,(H2,25,31)(H,27,28)(H,29,32)
InChIKeyMRRFDSXTQKJXMB-UHFFFAOYSA-N
XLogP3.47
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 118062272) is 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CNCCO)cc1.
What is the InChIKey of 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is MRRFDSXTQKJXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c25-21(31)20-23(29-22(32)17-7-5-15(6-8-17)14-26-11-12-30)33-24(28-20)27-19-10-9-16-3-1-2-4-18(16)13-19/h1-10,13,26,30H,11-12,14H2,(H2,25,31)(H,27,28)(H,29,32).
What are the key properties of 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-hydroxyethylamino)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).