tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C27H30ClF3N4O3S2 — CID 166145630

IUPACtert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30ClF3N4O3S2/c1-14-11-33(12-15(2)35(14)25(37)38-26(3,4)5)23-17-10-18(27(29,30)31)20(19-9-16(28)13-40-19)22-21(17)34(24(36)32-23)7-6-8-39-22/h9-10,13-15H,6-8,11-12H2,1-5H3
InChIKeyZIWADZPQJIOZJW-UHFFFAOYSA-N
MW615.14 g/mol
LogP7.13
Rot. Bonds2

About tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166145630) has the molecular formula C27H30ClF3N4O3S2 and a molecular weight of 615.14 g/mol. Its IUPAC name is tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166145630
Molecular FormulaC27H30ClF3N4O3S2
Molecular Weight615.14 g/mol
Exact Mass614.14
IUPAC Nametert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30ClF3N4O3S2/c1-14-11-33(12-15(2)35(14)25(37)38-26(3,4)5)23-17-10-18(27(29,30)31)20(19-9-16(28)13-40-19)22-21(17)34(24(36)32-23)7-6-8-39-22/h9-10,13-15H,6-8,11-12H2,1-5H3
InChIKeyZIWADZPQJIOZJW-UHFFFAOYSA-N
XLogP7.13
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167115521
tert-butyl 4-[8-(5-bromo-2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542344
8-(4-chlorothiophen-2-yl)-4-[(3R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazin-2-one
CID 166145757
tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 170983933
8-(4-chlorothiophen-2-yl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyridin-2-one
CID 166145644
8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclopropane]-2-one
CID 166145790
8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 166145772
8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one
CID 166145742
8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 166145953
(12S)-8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(triazol-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 170983940
8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164541730
8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 166145968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 166145630) is tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ZIWADZPQJIOZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3S2/c1-14-11-33(12-15(2)35(14)25(37)38-26(3,4)5)23-17-10-18(27(29,30)31)20(19-9-16(28)13-40-19)22-21(17)34(24(36)32-23)7-6-8-39-22/h9-10,13-15H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 615.14 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-(4-chlorothiophen-2-yl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166145630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).