N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide

C30H31ClN4O4S — CID 57488918

IUPACN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C30H31ClN4O4S/c1-20(36)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(18-34-13-15-39-16-14-34)33(2)29(37)19-35-26-17-24(31)9-12-28(26)40-30(35)38/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,32,36)
InChIKeyJLAXBYFJZXTZER-UHFFFAOYSA-N
MW579.12 g/mol
LogP4.87
Rot. Bonds8

About N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide

N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide (PubChem CID 57488918) has the molecular formula C30H31ClN4O4S and a molecular weight of 579.12 g/mol. Its IUPAC name is N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
PubChem CID57488918
Molecular FormulaC30H31ClN4O4S
Molecular Weight579.12 g/mol
Exact Mass578.18
IUPAC NameN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C30H31ClN4O4S/c1-20(36)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(18-34-13-15-39-16-14-34)33(2)29(37)19-35-26-17-24(31)9-12-28(26)40-30(35)38/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,32,36)
InChIKeyJLAXBYFJZXTZER-UHFFFAOYSA-N
XLogP4.87
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.12
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide?
The IUPAC name of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide (CID 57488918) is N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide?
The canonical SMILES for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide is CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide?
The InChIKey is JLAXBYFJZXTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4S/c1-20(36)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(18-34-13-15-39-16-14-34)33(2)29(37)19-35-26-17-24(31)9-12-28(26)40-30(35)38/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,32,36).
What are the key properties of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide?
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide has a molecular weight of 579.12 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide is sourced from PubChem (CID 57488918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).