(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide

C33H38FN3O2S — CID 98207057

IUPAC(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESC[C@H](C(=O)NCCCN1CCC(Cc2ccccc2)CC1)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C33H38FN3O2S/c1-24(32(38)35-18-7-19-36-20-16-26(17-21-36)22-25-8-3-2-4-9-25)31-33(39)37(23-27-12-14-28(34)15-13-27)29-10-5-6-11-30(29)40-31/h2-6,8-15,24,26,31H,7,16-23H2,1H3,(H,35,38)/t24-,31-/m0/s1
InChIKeyVCYRPWJEMIMZOW-DLLPINGYSA-N
MW559.75 g/mol
LogP5.93
Rot. Bonds10

About (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide

(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 98207057) has the molecular formula C33H38FN3O2S and a molecular weight of 559.75 g/mol. Its IUPAC name is (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID98207057
Molecular FormulaC33H38FN3O2S
Molecular Weight559.75 g/mol
Exact Mass559.27
IUPAC Name(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESC[C@H](C(=O)NCCCN1CCC(Cc2ccccc2)CC1)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C33H38FN3O2S/c1-24(32(38)35-18-7-19-36-20-16-26(17-21-36)22-25-8-3-2-4-9-25)31-33(39)37(23-27-12-14-28(34)15-13-27)29-10-5-6-11-30(29)40-31/h2-6,8-15,24,26,31H,7,16-23H2,1H3,(H,35,38)/t24-,31-/m0/s1
InChIKeyVCYRPWJEMIMZOW-DLLPINGYSA-N
XLogP5.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 98207057) is (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is C[C@H](C(=O)NCCCN1CCC(Cc2ccccc2)CC1)[C@@H]1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is VCYRPWJEMIMZOW-DLLPINGYSA-N. The full InChI is InChI=1S/C33H38FN3O2S/c1-24(32(38)35-18-7-19-36-20-16-26(17-21-36)22-25-8-3-2-4-9-25)31-33(39)37(23-27-12-14-28(34)15-13-27)29-10-5-6-11-30(29)40-31/h2-6,8-15,24,26,31H,7,16-23H2,1H3,(H,35,38)/t24-,31-/m0/s1.
What are the key properties of (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 559.75 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 98207057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).