N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

C22H30N4O3S — CID 56539953

IUPACN-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESCCN(CC)c1ccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C22H30N4O3S/c1-3-25(4-2)20-11-10-18(16-23-20)17-24-22(27)21(19-8-6-5-7-9-19)26-12-14-30(28,29)15-13-26/h5-11,16,21H,3-4,12-15,17H2,1-2H3,(H,24,27)
InChIKeyKAUVPMIFGXTORG-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.02
Rot. Bonds8

About N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (PubChem CID 56539953) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
PubChem CID56539953
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
SMILESCCN(CC)c1ccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C22H30N4O3S/c1-3-25(4-2)20-11-10-18(16-23-20)17-24-22(27)21(19-8-6-5-7-9-19)26-12-14-30(28,29)15-13-26/h5-11,16,21H,3-4,12-15,17H2,1-2H3,(H,24,27)
InChIKeyKAUVPMIFGXTORG-UHFFFAOYSA-N
XLogP2.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-phenylacetamide
CID 56505728
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
CID 55849326
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-phenylacetamide
CID 56573315
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
CID 56505958
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-phenylacetamide
CID 56505076
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
CID 56513855
(2R)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-pyrazol-1-ylpropanamide
CID 94176903
(2S)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-pyrazol-1-ylpropanamide
CID 94176904

Frequently Asked Questions

What is the IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide (CID 56539953) is N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide.
What is the SMILES notation for N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The canonical SMILES for N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is CCN(CC)c1ccc(CNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
The InChIKey is KAUVPMIFGXTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-3-25(4-2)20-11-10-18(16-23-20)17-24-22(27)21(19-8-6-5-7-9-19)26-12-14-30(28,29)15-13-26/h5-11,16,21H,3-4,12-15,17H2,1-2H3,(H,24,27).
What are the key properties of N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide?
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide has a molecular weight of 430.57 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide is sourced from PubChem (CID 56539953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).