tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate

C26H30ClN5O3S — CID 67540637

IUPACtert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncncc2-c2ccsc2)CC1
InChIInChI=1S/C26H30ClN5O3S/c1-26(2,3)35-25(34)30-22(14-18-4-6-20(27)7-5-18)24(33)32-11-9-31(10-12-32)23-21(15-28-17-29-23)19-8-13-36-16-19/h4-8,13,15-17,22H,9-12,14H2,1-3H3,(H,30,34)
InChIKeyLCHLYWUQHUKNFP-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 67540637) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate
PubChem CID67540637
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncncc2-c2ccsc2)CC1
InChIInChI=1S/C26H30ClN5O3S/c1-26(2,3)35-25(34)30-22(14-18-4-6-20(27)7-5-18)24(33)32-11-9-31(10-12-32)23-21(15-28-17-29-23)19-8-13-36-16-19/h4-8,13,15-17,22H,9-12,14H2,1-3H3,(H,30,34)
InChIKeyLCHLYWUQHUKNFP-UHFFFAOYSA-N
XLogP4.64
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-1-[4-(6-cyanothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 67539318
tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 67539464
tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 68758741
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 68765218
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[(2R)-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 86675335
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate (CID 67540637) is tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncncc2-c2ccsc2)CC1.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate?
The InChIKey is LCHLYWUQHUKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-26(2,3)35-25(34)30-22(14-18-4-6-20(27)7-5-18)24(33)32-11-9-31(10-12-32)23-21(15-28-17-29-23)19-8-13-36-16-19/h4-8,13,15-17,22H,9-12,14H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 528.08 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 67540637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).