N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide

C26H26N2O2S — CID 59159406

IUPACN-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C26H26N2O2S/c29-25(28-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)23(18-19-10-4-1-5-11-19)27-22-16-17-31-26(22)30/h1-15,22-24,27H,16-18H2,(H,28,29)
InChIKeyZARHHUMTJWFHRU-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.13
Rot. Bonds8

About N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide

N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide (PubChem CID 59159406) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide
PubChem CID59159406
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC NameN-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C26H26N2O2S/c29-25(28-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)23(18-19-10-4-1-5-11-19)27-22-16-17-31-26(22)30/h1-15,22-24,27H,16-18H2,(H,28,29)
InChIKeyZARHHUMTJWFHRU-UHFFFAOYSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide?
The IUPAC name of N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide (CID 59159406) is N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide?
The canonical SMILES for N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide is O=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide?
The InChIKey is ZARHHUMTJWFHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-25(28-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)23(18-19-10-4-1-5-11-19)27-22-16-17-31-26(22)30/h1-15,22-24,27H,16-18H2,(H,28,29).
What are the key properties of N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide?
N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide has a molecular weight of 430.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(2-oxothiolan-3-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 59159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).