[(12S)-8-chloro-2-oxo-12-pyridin-2-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

C24H23ClF3N5O3S — CID 175933534

IUPAC[(12S)-8-chloro-2-oxo-12-pyridin-2-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
SMILESCC1CNCC(C)N1C(=O)Oc1nc(=O)n2c3c(c(Cl)c(C(F)(F)F)cc13)SC[C@H](c1ccccn1)C2
InChIInChI=1S/C24H23ClF3N5O3S/c1-12-8-29-9-13(2)33(12)23(35)36-21-15-7-16(24(26,27)28)18(25)20-19(15)32(22(34)31-21)10-14(11-37-20)17-5-3-4-6-30-17/h3-7,12-14,29H,8-11H2,1-2H3/t12?,13?,14-/m1/s1
InChIKeyISKVZWIYDYNODJ-JXQTWKCFSA-N
MW553.99 g/mol
LogP4.53
Rot. Bonds2

About [(12S)-8-chloro-2-oxo-12-pyridin-2-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

[(12S)-8-chloro-2-oxo-12-pyridin-2-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 (PubChem CID 175933534) has the molecular formula C24H23ClF3N5O3S and a molecular weight of 553.99 g/mol. Its IUPAC name is [(12S)-8-chloro-2-oxo-12-pyridin-2-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.

Molecular Properties

Compound Name[(12S)-8-chloro-2-oxo-12-pyridin-2-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
PubChem CID175933534
Molecular FormulaC24H23ClF3N5O3S
Molecular Weight553.99 g/mol
Exact Mass553.12
IUPAC Name[(12S)-8-chloro-2-oxo-12-pyridin-2-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
SMILESCC1CNCC(C)N1C(=O)Oc1nc(=O)n2c3c(c(Cl)c(C(F)(F)F)cc13)SC[C@H](c1ccccn1)C2
InChIInChI=1S/C24H23ClF3N5O3S/c1-12-8-29-9-13(2)33(12)23(35)36-21-15-7-16(24(26,27)28)18(25)20-19(15)32(22(34)31-21)10-14(11-37-20)17-5-3-4-6-30-17/h3-7,12-14,29H,8-11H2,1-2H3/t12?,13?,14-/m1/s1
InChIKeyISKVZWIYDYNODJ-JXQTWKCFSA-N
XLogP4.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(12S)-8-chloro-2-oxo-12-pyridin-2-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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 169204287
(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-12-pyridin-2-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-carboxylic acid
CID 170339220
(12R)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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 169267812
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
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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 169267817
(12S)-8-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169204226
(12R)-8-(2,4-difluorophenyl)-4-[(3S)-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 169267728
(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-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 169204259
(12S)-8-chloro-4-[(3S,5R)-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 169204370
1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 169204309
tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506921
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506923

Frequently Asked Questions

What is the IUPAC name of [(12S)-8-chloro-2-oxo-12-pyridin-2-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?
The IUPAC name of [(12S)-8-chloro-2-oxo-12-pyridin-2-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 175933534) is [(12S)-8-chloro-2-oxo-12-pyridin-2-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.
What is the SMILES notation for [(12S)-8-chloro-2-oxo-12-pyridin-2-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?
The canonical SMILES for [(12S)-8-chloro-2-oxo-12-pyridin-2-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 is CC1CNCC(C)N1C(=O)Oc1nc(=O)n2c3c(c(Cl)c(C(F)(F)F)cc13)SC[C@H](c1ccccn1)C2.
What is the InChIKey of [(12S)-8-chloro-2-oxo-12-pyridin-2-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?
The InChIKey is ISKVZWIYDYNODJ-JXQTWKCFSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3S/c1-12-8-29-9-13(2)33(12)23(35)36-21-15-7-16(24(26,27)28)18(25)20-19(15)32(22(34)31-21)10-14(11-37-20)17-5-3-4-6-30-17/h3-7,12-14,29H,8-11H2,1-2H3/t12?,13?,14-/m1/s1.
What are the key properties of [(12S)-8-chloro-2-oxo-12-pyridin-2-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?
[(12S)-8-chloro-2-oxo-12-pyridin-2-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 has a molecular weight of 553.99 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-8-chloro-2-oxo-12-pyridin-2-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 is sourced from PubChem (CID 175933534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).