N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C20H27N3O3S — CID 8777656

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESC[C@@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(24)17-3-2-4-23-5-6-27(25,26)22-18(17)23/h2-4,13-16H,5-12H2,1H3,(H,21,24)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyHRMMUEMSGYXEHV-XXWNAHEMSA-N
MW389.52 g/mol
LogP2.21
Rot. Bonds3

About N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 8777656) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID8777656
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESC[C@@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(24)17-3-2-4-23-5-6-27(25,26)22-18(17)23/h2-4,13-16H,5-12H2,1H3,(H,21,24)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyHRMMUEMSGYXEHV-XXWNAHEMSA-N
XLogP2.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 8777656) is N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is C[C@@H](NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is HRMMUEMSGYXEHV-XXWNAHEMSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(24)17-3-2-4-23-5-6-27(25,26)22-18(17)23/h2-4,13-16H,5-12H2,1H3,(H,21,24)/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 8777656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).