N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide

C28H34N4O8S — CID 18517885

IUPACN-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1OC)NC(=O)N1CCOCC1
InChIInChI=1S/C28H34N4O8S/c1-3-4-13-32(27(34)25-29-21-10-6-8-12-24(21)40-25)26(33)22(30-28(35)31-14-16-39-17-15-31)19-41(36,37)18-20-9-5-7-11-23(20)38-2/h5-12,22H,3-4,13-19H2,1-2H3,(H,30,35)
InChIKeyXAWBASYLIVMBDH-UHFFFAOYSA-N
MW586.67 g/mol
LogP2.63
Rot. Bonds11

About N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide

N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 18517885) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
PubChem CID18517885
Molecular FormulaC28H34N4O8S
Molecular Weight586.67 g/mol
Exact Mass586.21
IUPAC NameN-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1OC)NC(=O)N1CCOCC1
InChIInChI=1S/C28H34N4O8S/c1-3-4-13-32(27(34)25-29-21-10-6-8-12-24(21)40-25)26(33)22(30-28(35)31-14-16-39-17-15-31)19-41(36,37)18-20-9-5-7-11-23(20)38-2/h5-12,22H,3-4,13-19H2,1-2H3,(H,30,35)
InChIKeyXAWBASYLIVMBDH-UHFFFAOYSA-N
XLogP2.63
TPSA148.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide (CID 18517885) is N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide is CCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1OC)NC(=O)N1CCOCC1.
What is the InChIKey of N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is XAWBASYLIVMBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-3-4-13-32(27(34)25-29-21-10-6-8-12-24(21)40-25)26(33)22(30-28(35)31-14-16-39-17-15-31)19-41(36,37)18-20-9-5-7-11-23(20)38-2/h5-12,22H,3-4,13-19H2,1-2H3,(H,30,35).
What are the key properties of N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide?
N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 18517885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).