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

C28H28ClN5O3S — CID 162383196

IUPACN-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C28H28ClN5O3S/c29-21-6-8-22(9-7-21)30-28(36)34(13-12-33-14-16-37-17-15-33)23-10-11-24-25(19-23)38-27(31-24)32-26(35)18-20-4-2-1-3-5-20/h1-11,19H,12-18H2,(H,30,36)(H,31,32,35)
InChIKeyZLFNHZWFKGOWRN-UHFFFAOYSA-N
MW550.08 g/mol
LogP5.50
Rot. Bonds8

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

N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide (PubChem CID 162383196) has the molecular formula C28H28ClN5O3S and a molecular weight of 550.08 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
PubChem CID162383196
Molecular FormulaC28H28ClN5O3S
Molecular Weight550.08 g/mol
Exact Mass549.16
IUPAC NameN-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C28H28ClN5O3S/c29-21-6-8-22(9-7-21)30-28(36)34(13-12-33-14-16-37-17-15-33)23-10-11-24-25(19-23)38-27(31-24)32-26(35)18-20-4-2-1-3-5-20/h1-11,19H,12-18H2,(H,30,36)(H,31,32,35)
InChIKeyZLFNHZWFKGOWRN-UHFFFAOYSA-N
XLogP5.50
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide (CID 162383196) is N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The InChIKey is ZLFNHZWFKGOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3S/c29-21-6-8-22(9-7-21)30-28(36)34(13-12-33-14-16-37-17-15-33)23-10-11-24-25(19-23)38-27(31-24)32-26(35)18-20-4-2-1-3-5-20/h1-11,19H,12-18H2,(H,30,36)(H,31,32,35).
What are the key properties of N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide has a molecular weight of 550.08 g/mol, XLogP of 5.50, 8 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]-2-phenylacetamide is sourced from PubChem (CID 162383196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).