[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

C20H29N3O4S — CID 99785185

IUPAC[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESCCC1(CC)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC[S@@]1=O
InChIInChI=1S/C20H29N3O4S/c1-3-20(4-2)15-22(13-14-28(20)27)19(24)16-9-11-21(12-10-16)17-7-5-6-8-18(17)23(25)26/h5-8,16H,3-4,9-15H2,1-2H3/t28-/m0/s1
InChIKeyGCCUCPNVZRGLCO-NDEPHWFRSA-N
MW407.54 g/mol
LogP2.96
Rot. Bonds5

About [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone

[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 99785185) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
PubChem CID99785185
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESCCC1(CC)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC[S@@]1=O
InChIInChI=1S/C20H29N3O4S/c1-3-20(4-2)15-22(13-14-28(20)27)19(24)16-9-11-21(12-10-16)17-7-5-6-8-18(17)23(25)26/h5-8,16H,3-4,9-15H2,1-2H3/t28-/m0/s1
InChIKeyGCCUCPNVZRGLCO-NDEPHWFRSA-N
XLogP2.96
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 31846735
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone (CID 99785185) is [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is CCC1(CC)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC[S@@]1=O.
What is the InChIKey of [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is GCCUCPNVZRGLCO-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-3-20(4-2)15-22(13-14-28(20)27)19(24)16-9-11-21(12-10-16)17-7-5-6-8-18(17)23(25)26/h5-8,16H,3-4,9-15H2,1-2H3/t28-/m0/s1.
What are the key properties of [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 407.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 99785185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).