N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide

C27H26ClN5O3S — CID 162383185

About N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide

N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 162383185) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 162383185
• Molecular Formula: C27H26ClN5O3S
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1)c1ccccc1
• InChI: InChI=1S/C27H26ClN5O3S/c28-20-6-8-21(9-7-20)29-27(35)33(13-12-32-14-16-36-17-15-32)22-10-11-23-24(18-22)37-26(30-23)31-25(34)19-4-2-1-3-5-19/h1-11,18H,12-17H2,(H,29,35)(H,30,31,34)
• InChIKey: ZLHIARHCFVFJIQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide (CID 162383185) is N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide is O=C(Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1)c1ccccc1.

What is the InChIKey of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is ZLHIARHCFVFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c28-20-6-8-21(9-7-20)29-27(35)33(13-12-32-14-16-36-17-15-32)22-10-11-23-24(18-22)37-26(30-23)31-25(34)19-4-2-1-3-5-19/h1-11,18H,12-17H2,(H,29,35)(H,30,31,34).

What are the key properties of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide?

N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 536.06 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 162383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).