1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine

C23H32FN5O3S — CID 144883341

IUPAC1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(C)S3(=O)=O)c(F)c2)CC1.c1cncnc1
InChIInChI=1S/C19H28FN3O3S.C4H4N2/c1-14-4-5-15(2)27(25,26)23(14)13-17-6-7-18(12-19(17)20)22-10-8-21(9-11-22)16(3)24;1-2-5-4-6-3-1/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3;1-4H/t14-,15?;/m0./s1
InChIKeySWLMLIYWPNLXDD-QDVCFFRGSA-N
MW477.61 g/mol
LogP2.67
Rot. Bonds3

About 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine

1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine (PubChem CID 144883341) has the molecular formula C23H32FN5O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine.

Molecular Properties

Compound Name1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
PubChem CID144883341
Molecular FormulaC23H32FN5O3S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(C)S3(=O)=O)c(F)c2)CC1.c1cncnc1
InChIInChI=1S/C19H28FN3O3S.C4H4N2/c1-14-4-5-15(2)27(25,26)23(14)13-17-6-7-18(12-19(17)20)22-10-8-21(9-11-22)16(3)24;1-2-5-4-6-3-1/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3;1-4H/t14-,15?;/m0./s1
InChIKeySWLMLIYWPNLXDD-QDVCFFRGSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine?
The IUPAC name of 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine (CID 144883341) is 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine.
What is the SMILES notation for 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine?
The canonical SMILES for 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(C)S3(=O)=O)c(F)c2)CC1.c1cncnc1.
What is the InChIKey of 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine?
The InChIKey is SWLMLIYWPNLXDD-QDVCFFRGSA-N. The full InChI is InChI=1S/C19H28FN3O3S.C4H4N2/c1-14-4-5-15(2)27(25,26)23(14)13-17-6-7-18(12-19(17)20)22-10-8-21(9-11-22)16(3)24;1-2-5-4-6-3-1/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3;1-4H/t14-,15?;/m0./s1.
What are the key properties of 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine?
1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine has a molecular weight of 477.61 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine is sourced from PubChem (CID 144883341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).