ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate

C16H31N3O5S — CID 55694270

IUPACethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C(NC(=O)OCC)C(C)C)CC1
InChIInChI=1S/C16H31N3O5S/c1-5-11-25(22,23)19-9-7-13(8-10-19)17-15(20)14(12(3)4)18-16(21)24-6-2/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyLRSHMINHZZUXLG-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.08
Rot. Bonds8

About ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate

ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate (PubChem CID 55694270) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate
PubChem CID55694270
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nameethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C(NC(=O)OCC)C(C)C)CC1
InChIInChI=1S/C16H31N3O5S/c1-5-11-25(22,23)19-9-7-13(8-10-19)17-15(20)14(12(3)4)18-16(21)24-6-2/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyLRSHMINHZZUXLG-UHFFFAOYSA-N
XLogP1.08
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51962732
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylpentanamide
CID 61274117
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
CID 61251555
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
N-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 75537886
N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 107651086
1-propylsulfonylpiperidine-4-carboxamide
CID 6473107

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate (CID 55694270) is ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate is CCCS(=O)(=O)N1CCC(NC(=O)C(NC(=O)OCC)C(C)C)CC1.
What is the InChIKey of ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate?
The InChIKey is LRSHMINHZZUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-5-11-25(22,23)19-9-7-13(8-10-19)17-15(20)14(12(3)4)18-16(21)24-6-2/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate?
ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 55694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).