N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide

C26H23N3O3S — CID 5091298

IUPACN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC(CO)C(=O)Nc1nccs1
InChIInChI=1S/C26H23N3O3S/c30-15-21(25(32)29-26-27-13-14-33-26)28-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-14,21,30H,2-3,6,15H2,(H,28,31)(H,27,29,32)
InChIKeyNCMJAJOYWMOPMN-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.48
Rot. Bonds8

About N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide

N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide (PubChem CID 5091298) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide
PubChem CID5091298
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC(CO)C(=O)Nc1nccs1
InChIInChI=1S/C26H23N3O3S/c30-15-21(25(32)29-26-27-13-14-33-26)28-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-14,21,30H,2-3,6,15H2,(H,28,31)(H,27,29,32)
InChIKeyNCMJAJOYWMOPMN-UHFFFAOYSA-N
XLogP4.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide (CID 5091298) is N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC(CO)C(=O)Nc1nccs1.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide?
The InChIKey is NCMJAJOYWMOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-15-21(25(32)29-26-27-13-14-33-26)28-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-14,21,30H,2-3,6,15H2,(H,28,31)(H,27,29,32).
What are the key properties of N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide?
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide has a molecular weight of 457.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 5091298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).