(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C21H32N4O3S — CID 155220706

IUPAC(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCNC(=O)N1CC2N(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H](C1)CC2(C)C
InChIInChI=1S/C21H32N4O3S/c1-21(2)12-16-13-24(20(26)22-3)15-19(21)25(14-16)18-6-4-17(5-7-18)23-8-10-29(27,28)11-9-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,26)/t16-,19?/m1/s1
InChIKeyRWDIQUMEFVXEIN-VTBWFHPJSA-N
MW420.58 g/mol
LogP1.80
Rot. Bonds2

About (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 155220706) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID155220706
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCNC(=O)N1CC2N(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H](C1)CC2(C)C
InChIInChI=1S/C21H32N4O3S/c1-21(2)12-16-13-24(20(26)22-3)15-19(21)25(14-16)18-6-4-17(5-7-18)23-8-10-29(27,28)11-9-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,26)/t16-,19?/m1/s1
InChIKeyRWDIQUMEFVXEIN-VTBWFHPJSA-N
XLogP1.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 155220706) is (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CNC(=O)N1CC2N(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H](C1)CC2(C)C.
What is the InChIKey of (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is RWDIQUMEFVXEIN-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-21(2)12-16-13-24(20(26)22-3)15-19(21)25(14-16)18-6-4-17(5-7-18)23-8-10-29(27,28)11-9-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,26)/t16-,19?/m1/s1.
What are the key properties of (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 155220706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).