N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide

C20H21FN2O2S — CID 53383022

IUPACN-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-20(19(25)22-11-15-6-3-2-4-7-15)14-26-13-18(24)23(20)12-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3,(H,22,25)
InChIKeyIUTJCIBYGIMQFU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.98
Rot. Bonds5

About N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide

N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383022) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID53383022
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC NameN-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-20(19(25)22-11-15-6-3-2-4-7-15)14-26-13-18(24)23(20)12-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3,(H,22,25)
InChIKeyIUTJCIBYGIMQFU-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide (CID 53383022) is N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide is CC1(C(=O)NCc2ccccc2)CSCC(=O)N1Cc1cccc(F)c1.
What is the InChIKey of N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is IUTJCIBYGIMQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-20(19(25)22-11-15-6-3-2-4-7-15)14-26-13-18(24)23(20)12-16-8-5-9-17(21)10-16/h2-10H,11-14H2,1H3,(H,22,25).
What are the key properties of N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide?
N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).