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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Related Compounds

[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 91004716
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
CID 57042833
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]morpholine-4-carboxamide
CID 11190399
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-4-cyclohexyl-1-oxobutan-2-yl] morpholine-4-carboxylate
CID 90767888
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 71864458
N-[(2S)-1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 96525041
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
CID 58619515
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
CID 72648556
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22053962
N-[3-benzylsulfonyl-1-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 142244238
4-(1,3-benzoxazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 86912723

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).