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

C27H27ClF3N5O2S2 — CID 166145644

IUPAC8-(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
SMILESCC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1.O=c1cccc[nH]1
InChIInChI=1S/C22H22ClF3N4OS2.C5H5NO/c1-11-8-29(9-12(2)27-11)20-14-7-15(22(24,25)26)17(16-6-13(23)10-33-16)19-18(14)30(21(31)28-20)4-3-5-32-19;7-5-3-1-2-4-6-5/h6-7,10-12,27H,3-5,8-9H2,1-2H3;1-4H,(H,6,7)
InChIKeyKPAIQSCNDSNVNI-UHFFFAOYSA-N
MW610.13 g/mol
LogP5.85
Rot. Bonds2

About 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

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 (PubChem CID 166145644) has the molecular formula C27H27ClF3N5O2S2 and a molecular weight of 610.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID166145644
Molecular FormulaC27H27ClF3N5O2S2
Molecular Weight610.13 g/mol
Exact Mass609.12
IUPAC Name8-(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
SMILESCC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1.O=c1cccc[nH]1
InChIInChI=1S/C22H22ClF3N4OS2.C5H5NO/c1-11-8-29(9-12(2)27-11)20-14-7-15(22(24,25)26)17(16-6-13(23)10-33-16)19-18(14)30(21(31)28-20)4-3-5-32-19;7-5-3-1-2-4-6-5/h6-7,10-12,27H,3-5,8-9H2,1-2H3;1-4H,(H,6,7)
InChIKeyKPAIQSCNDSNVNI-UHFFFAOYSA-N
XLogP5.85
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.13
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC(C)N1.O=c1cccc[nH]1.
What is the InChIKey of 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?
The InChIKey is KPAIQSCNDSNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4OS2.C5H5NO/c1-11-8-29(9-12(2)27-11)20-14-7-15(22(24,25)26)17(16-6-13(23)10-33-16)19-18(14)30(21(31)28-20)4-3-5-32-19;7-5-3-1-2-4-6-5/h6-7,10-12,27H,3-5,8-9H2,1-2H3;1-4H,(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 610.13 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166145644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).