[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate

C24H27N3O7S — CID 91257048

IUPAC[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate
SMILESCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N(C)C
InChIInChI=1S/C24H27N3O7S/c1-4-14-27(23(29)21-25-18-12-8-9-13-19(18)33-21)22(28)20(34-24(30)26(2)3)16-35(31,32)15-17-10-6-5-7-11-17/h5-13,20H,4,14-16H2,1-3H3
InChIKeyVMLBLNLFNZNJNB-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.89
Rot. Bonds9

About [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate

[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate (PubChem CID 91257048) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate
PubChem CID91257048
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate
SMILESCCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N(C)C
InChIInChI=1S/C24H27N3O7S/c1-4-14-27(23(29)21-25-18-12-8-9-13-19(18)33-21)22(28)20(34-24(30)26(2)3)16-35(31,32)15-17-10-6-5-7-11-17/h5-13,20H,4,14-16H2,1-3H3
InChIKeyVMLBLNLFNZNJNB-UHFFFAOYSA-N
XLogP2.89
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
CID 72648556
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-4-cyclohexyl-1-oxobutan-2-yl] morpholine-4-carboxylate
CID 90767888
N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
CID 18517885
(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid
CID 71072012
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
CID 57042833
[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate
CID 71071980
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 90845281
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
N-benzyl-N-methylbut-1-en-2-amine;ethane;2-propan-2-yl-1,3-benzoxazole
CID 164902487
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate (CID 91257048) is [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate is CCCN(C(=O)c1nc2ccccc2o1)C(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N(C)C.
What is the InChIKey of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The InChIKey is VMLBLNLFNZNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-4-14-27(23(29)21-25-18-12-8-9-13-19(18)33-21)22(28)20(34-24(30)26(2)3)16-35(31,32)15-17-10-6-5-7-11-17/h5-13,20H,4,14-16H2,1-3H3.
What are the key properties of [1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate?
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] N,N-dimethylcarbamate has a molecular weight of 501.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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] N,N-dimethylcarbamate is sourced from PubChem (CID 91257048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).