tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate

C28H33FN4O2S — CID 142601854

IUPACtert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)C1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C28H33FN4O2S/c1-28(2,3)35-27(34)33-15-13-32(14-16-33)22-11-7-19-8-12-25(23(19)17-22)31(4)26-30-24(18-36-26)20-5-9-21(29)10-6-20/h5-7,9-11,17-18,25H,8,12-16H2,1-4H3
InChIKeyKADSSILXVHVCTQ-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.13
Rot. Bonds4

About tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate (PubChem CID 142601854) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
PubChem CID142601854
Molecular FormulaC28H33FN4O2S
Molecular Weight508.66 g/mol
Exact Mass508.23
IUPAC Nametert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)C1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C28H33FN4O2S/c1-28(2,3)35-27(34)33-15-13-32(14-16-33)22-11-7-19-8-12-25(23(19)17-22)31(4)26-30-24(18-36-26)20-5-9-21(29)10-6-20/h5-7,9-11,17-18,25H,8,12-16H2,1-4H3
InChIKeyKADSSILXVHVCTQ-UHFFFAOYSA-N
XLogP6.13
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
CID 142601893
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 177266340
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
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tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
CID 146271615
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate (CID 142601854) is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)cs1)C1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?
The InChIKey is KADSSILXVHVCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c1-28(2,3)35-27(34)33-15-13-32(14-16-33)22-11-7-19-8-12-25(23(19)17-22)31(4)26-30-24(18-36-26)20-5-9-21(29)10-6-20/h5-7,9-11,17-18,25H,8,12-16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142601854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).