N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide

C13H23N3O3S — CID 128833216

IUPACN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCC1CN(C(=O)NC2[C@H]3CNC[C@@H]23)CC(C)S1(=O)=O
InChIInChI=1S/C13H23N3O3S/c1-3-9-7-16(6-8(2)20(9,18)19)13(17)15-12-10-4-14-5-11(10)12/h8-12,14H,3-7H2,1-2H3,(H,15,17)/t8?,9?,10-,11+,12?
InChIKeyCQPRHRLSSCYEKV-AWDSCPMSSA-N
MW301.41 g/mol
LogP-0.19
Rot. Bonds2

About N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 128833216) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID128833216
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCC1CN(C(=O)NC2[C@H]3CNC[C@@H]23)CC(C)S1(=O)=O
InChIInChI=1S/C13H23N3O3S/c1-3-9-7-16(6-8(2)20(9,18)19)13(17)15-12-10-4-14-5-11(10)12/h8-12,14H,3-7H2,1-2H3,(H,15,17)/t8?,9?,10-,11+,12?
InChIKeyCQPRHRLSSCYEKV-AWDSCPMSSA-N
XLogP-0.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 128833216) is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide is CCC1CN(C(=O)NC2[C@H]3CNC[C@@H]23)CC(C)S1(=O)=O.
What is the InChIKey of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is CQPRHRLSSCYEKV-AWDSCPMSSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-9-7-16(6-8(2)20(9,18)19)13(17)15-12-10-4-14-5-11(10)12/h8-12,14H,3-7H2,1-2H3,(H,15,17)/t8?,9?,10-,11+,12?.
What are the key properties of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 301.41 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-ethyl-6-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 128833216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).