tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate

C21H31N3O5S — CID 56516870

IUPACtert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)24-11-9-23(10-12-24)19(25)18(17-7-5-4-6-8-17)22-13-15-30(27,28)16-14-22/h4-8,18H,9-16H2,1-3H3
InChIKeySHKXFLYKKNXXBN-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate (PubChem CID 56516870) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
PubChem CID56516870
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)24-11-9-23(10-12-24)19(25)18(17-7-5-4-6-8-17)22-13-15-30(27,28)16-14-22/h4-8,18H,9-16H2,1-3H3
InChIKeySHKXFLYKKNXXBN-UHFFFAOYSA-N
XLogP1.54
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56540796
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate (CID 56516870) is tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
The InChIKey is SHKXFLYKKNXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)24-11-9-23(10-12-24)19(25)18(17-7-5-4-6-8-17)22-13-15-30(27,28)16-14-22/h4-8,18H,9-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 56516870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).