N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide

C30H32FN5O3S — CID 162663097

IUPACN-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide
SMILESCCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(NC(=O)Cc4ccccc4F)sc3c2)cc1
InChIInChI=1S/C30H32FN5O3S/c1-2-21-7-9-23(10-8-21)32-30(38)36(14-13-35-15-17-39-18-16-35)24-11-12-26-27(20-24)40-29(33-26)34-28(37)19-22-5-3-4-6-25(22)31/h3-12,20H,2,13-19H2,1H3,(H,32,38)(H,33,34,37)
InChIKeyMPOHMRKVZTVTKA-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.55
Rot. Bonds9

About N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide

N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide (PubChem CID 162663097) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide
PubChem CID162663097
Molecular FormulaC30H32FN5O3S
Molecular Weight561.68 g/mol
Exact Mass561.22
IUPAC NameN-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide
SMILESCCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(NC(=O)Cc4ccccc4F)sc3c2)cc1
InChIInChI=1S/C30H32FN5O3S/c1-2-21-7-9-23(10-8-21)32-30(38)36(14-13-35-15-17-39-18-16-35)24-11-12-26-27(20-24)40-29(33-26)34-28(37)19-22-5-3-4-6-25(22)31/h3-12,20H,2,13-19H2,1H3,(H,32,38)(H,33,34,37)
InChIKeyMPOHMRKVZTVTKA-UHFFFAOYSA-N
XLogP5.55
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide (CID 162663097) is N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide is CCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(NC(=O)Cc4ccccc4F)sc3c2)cc1.
What is the InChIKey of N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide?
The InChIKey is MPOHMRKVZTVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-2-21-7-9-23(10-8-21)32-30(38)36(14-13-35-15-17-39-18-16-35)24-11-12-26-27(20-24)40-29(33-26)34-28(37)19-22-5-3-4-6-25(22)31/h3-12,20H,2,13-19H2,1H3,(H,32,38)(H,33,34,37).
What are the key properties of N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide?
N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide has a molecular weight of 561.68 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 162663097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).