[1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H40ClN5O5S — CID 25024253

About [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 25024253) has the molecular formula C38H40ClN5O5S and a molecular weight of 714.29 g/mol. Its IUPAC name is [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 25024253
• Molecular Formula: C38H40ClN5O5S
• Molecular Weight: 714.29 g/mol
• Exact Mass: 713.24
• IUPAC Name: [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)c(Cl)c1
• InChI: InChI=1S/C38H40ClN5O5S/c39-31-24-28(12-10-26(31)14-19-40-20-15-27-11-13-33(45)35-36(27)50-38(48)43-35)41-34(46)18-23-44-21-16-29(17-22-44)49-37(47)42-32-9-5-4-8-30(32)25-6-2-1-3-7-25/h1-13,24,29,40,45H,14-23H2,(H,41,46)(H,42,47)(H,43,48)
• InChIKey: QWVFUCABZJZJEI-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 135.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.29
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 25024253) is [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)c(Cl)c1.

What is the InChIKey of [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is QWVFUCABZJZJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN5O5S/c39-31-24-28(12-10-26(31)14-19-40-20-15-27-11-13-33(45)35-36(27)50-38(48)43-35)41-34(46)18-23-44-21-16-29(17-22-44)49-37(47)42-32-9-5-4-8-30(32)25-6-2-1-3-7-25/h1-13,24,29,40,45H,14-23H2,(H,41,46)(H,42,47)(H,43,48).

What are the key properties of [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 714.29 g/mol, XLogP of 7.03, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-chloro-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 25024253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).