N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide

C21H26N4O3S — CID 118679448

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(25-11-9-23(10-12-25)19-6-2-1-3-7-19)22-18-5-4-8-20(17-18)24-13-15-29(27,28)16-14-24/h1-8,17H,9-16H2,(H,22,26)
InChIKeyXPOZBVWXSRXCCH-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.28
Rot. Bonds3

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 118679448) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide
PubChem CID118679448
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(25-11-9-23(10-12-25)19-6-2-1-3-7-19)22-18-5-4-8-20(17-18)24-13-15-29(27,28)16-14-24/h1-8,17H,9-16H2,(H,22,26)
InChIKeyXPOZBVWXSRXCCH-UHFFFAOYSA-N
XLogP2.28
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide (CID 118679448) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide is O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is XPOZBVWXSRXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(25-11-9-23(10-12-25)19-6-2-1-3-7-19)22-18-5-4-8-20(17-18)24-13-15-29(27,28)16-14-24/h1-8,17H,9-16H2,(H,22,26).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 118679448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).