2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

C23H32N6O3S — CID 56515475

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H32N6O3S/c30-22(21(20-6-2-1-3-7-20)28-16-18-33(31,32)19-17-28)24-10-5-11-27-12-14-29(15-13-27)23-25-8-4-9-26-23/h1-4,6-9,21H,5,10-19H2,(H,24,30)
InChIKeyBFRVXOJCMKGGBH-UHFFFAOYSA-N
MW472.62 g/mol
LogP0.58
Rot. Bonds8

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (PubChem CID 56515475) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
PubChem CID56515475
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H32N6O3S/c30-22(21(20-6-2-1-3-7-20)28-16-18-33(31,32)19-17-28)24-10-5-11-27-12-14-29(15-13-27)23-25-8-4-9-26-23/h1-4,6-9,21H,5,10-19H2,(H,24,30)
InChIKeyBFRVXOJCMKGGBH-UHFFFAOYSA-N
XLogP0.58
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 56513839
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56515058
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
N-(1-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24588722

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (CID 56515475) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is O=C(NCCCN1CCN(c2ncccn2)CC1)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The InChIKey is BFRVXOJCMKGGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c30-22(21(20-6-2-1-3-7-20)28-16-18-33(31,32)19-17-28)24-10-5-11-27-12-14-29(15-13-27)23-25-8-4-9-26-23/h1-4,6-9,21H,5,10-19H2,(H,24,30).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 56515475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).