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

C37H39ClN6O4S — CID 24984036

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

N-[4-chloro-3-[[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 24984036) has the molecular formula C37H39ClN6O4S and a molecular weight of 699.28 g/mol. Its IUPAC name is N-[4-chloro-3-[[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-[4-chloro-3-[[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: 24984036
• Molecular Formula: C37H39ClN6O4S
• Molecular Weight: 699.28 g/mol
• Exact Mass: 698.24
• IUPAC Name: N-[4-chloro-3-[[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(Cl)c(CNCCc2ccc(O)c3[nH]c(=O)sc23)c1
• InChI: InChI=1S/C37H39ClN6O4S/c38-30-12-11-28(22-26(30)23-39-18-14-25-10-13-32(45)34-35(25)49-37(48)43-34)40-33(46)17-21-44-19-15-27(16-20-44)41-36(47)42-31-9-5-4-8-29(31)24-6-2-1-3-7-24/h1-13,22,27,39,45H,14-21,23H2,(H,40,46)(H,43,48)(H2,41,42,47)
• InChIKey: QYNRWWTXOSZJOP-UHFFFAOYSA-N
• XLogP: 6.56
• 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	699.28
LogP ≤ 5	6.56
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-[4-chloro-3-[[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-[4-chloro-3-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propanamide (CID 24984036) is N-[4-chloro-3-[[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-[4-chloro-3-[[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-[4-chloro-3-[[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(Cl)c(CNCCc2ccc(O)c3[nH]c(=O)sc23)c1.

What is the InChIKey of N-[4-chloro-3-[[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 QYNRWWTXOSZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O4S/c38-30-12-11-28(22-26(30)23-39-18-14-25-10-13-32(45)34-35(25)49-37(48)43-34)40-33(46)17-21-44-19-15-27(16-20-44)41-36(47)42-31-9-5-4-8-29(31)24-6-2-1-3-7-24/h1-13,22,27,39,45H,14-21,23H2,(H,40,46)(H,43,48)(H2,41,42,47).

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

N-[4-chloro-3-[[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 699.28 g/mol, XLogP of 6.56, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[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 24984036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).