N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide

C37H39FN6O4S — CID 24983732

About N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide

N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide (PubChem CID 24983732) has the molecular formula C37H39FN6O4S and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide
• PubChem CID: 24983732
• Molecular Formula: C37H39FN6O4S
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.27
• IUPAC Name: N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide
• SMILES: O=C(CCN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1F
• InChI: InChI=1S/C37H39FN6O4S/c38-29-22-24(23-39-18-14-26-11-13-32(45)34-35(26)49-37(48)43-34)10-12-31(29)41-33(46)17-21-44-19-15-27(16-20-44)40-36(47)42-30-9-5-4-8-28(30)25-6-2-1-3-7-25/h1-13,22,27,39,45H,14-21,23H2,(H,41,46)(H,43,48)(H2,40,42,47)
• InChIKey: SHMQRQAUKUQYNO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 138.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide?

The IUPAC name of N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide (CID 24983732) is N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide.

What is the SMILES notation for N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide?

The canonical SMILES for N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide is O=C(CCN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1F.

What is the InChIKey of N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide?

The InChIKey is SHMQRQAUKUQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O4S/c38-29-22-24(23-39-18-14-26-11-13-32(45)34-35(26)49-37(48)43-34)10-12-31(29)41-33(46)17-21-44-19-15-27(16-20-44)40-36(47)42-30-9-5-4-8-28(30)25-6-2-1-3-7-25/h1-13,22,27,39,45H,14-21,23H2,(H,41,46)(H,43,48)(H2,40,42,47).

What are the key properties of N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide?

N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide has a molecular weight of 682.82 g/mol, XLogP of 6.05, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide is sourced from PubChem (CID 24983732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).