[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate

C26H29N3O8S — CID 91004716

IUPAC[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O8S/c1-2-12-29(25(31)23-27-20-10-6-7-11-21(20)36-23)24(30)22(37-26(32)28-13-15-35-16-14-28)18-38(33,34)17-19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3
InChIKeyIQYDWLAJFBCPAJ-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.66
Rot. Bonds9

About [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate

[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 91004716) has the molecular formula C26H29N3O8S and a molecular weight of 543.60 g/mol. Its IUPAC name is [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID91004716
Molecular FormulaC26H29N3O8S
Molecular Weight543.60 g/mol
Exact Mass543.17
IUPAC Name[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O8S/c1-2-12-29(25(31)23-27-20-10-6-7-11-21(20)36-23)24(30)22(37-26(32)28-13-15-35-16-14-28)18-38(33,34)17-19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3
InChIKeyIQYDWLAJFBCPAJ-UHFFFAOYSA-N
XLogP2.66
TPSA136.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate
CID 91257048
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-4-cyclohexyl-1-oxobutan-2-yl] morpholine-4-carboxylate
CID 90767888
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
CID 72648556
N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
CID 18517885
[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate
CID 71071980
[3-(1,3-benzoxazol-2-yl)-2-oxopropyl] N-[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 67300854
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 11612144
(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
[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
CID 67301294
(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid
CID 71072012
ethyl 2-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoate
CID 54545001
(3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl) N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 67301124

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 91004716) is [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate is CCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCOCC1.
What is the InChIKey of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is IQYDWLAJFBCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8S/c1-2-12-29(25(31)23-27-20-10-6-7-11-21(20)36-23)24(30)22(37-26(32)28-13-15-35-16-14-28)18-38(33,34)17-19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3.
What are the key properties of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate?
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 91004716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).