(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C24H27F3N4O2S2 — CID 166145916

IUPAC(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCOC[C@H]1CSc2c(-c3ccc(C)s3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C24H27F3N4O2S2/c1-12-8-30(9-13(2)28-12)22-16-7-17(24(25,26)27)19(18-6-5-14(3)35-18)21-20(16)31(23(32)29-22)15(10-33-4)11-34-21/h5-7,12-13,15,28H,8-11H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyMWPWPOSOPXEMNW-GUTXKFCHSA-N
MW524.63 g/mol
LogP4.93
Rot. Bonds4

About (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 166145916) has the molecular formula C24H27F3N4O2S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID166145916
Molecular FormulaC24H27F3N4O2S2
Molecular Weight524.63 g/mol
Exact Mass524.15
IUPAC Name(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCOC[C@H]1CSc2c(-c3ccc(C)s3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C24H27F3N4O2S2/c1-12-8-30(9-13(2)28-12)22-16-7-17(24(25,26)27)19(18-6-5-14(3)35-18)21-20(16)31(23(32)29-22)15(10-33-4)11-34-21/h5-7,12-13,15,28H,8-11H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyMWPWPOSOPXEMNW-GUTXKFCHSA-N
XLogP4.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 166145916) is (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is COC[C@H]1CSc2c(-c3ccc(C)s3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n1c23.
What is the InChIKey of (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is MWPWPOSOPXEMNW-GUTXKFCHSA-N. The full InChI is InChI=1S/C24H27F3N4O2S2/c1-12-8-30(9-13(2)28-12)22-16-7-17(24(25,26)27)19(18-6-5-14(3)35-18)21-20(16)31(23(32)29-22)15(10-33-4)11-34-21/h5-7,12-13,15,28H,8-11H2,1-4H3/t12-,13+,15-/m0/s1.
What are the key properties of (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 524.63 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 166145916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).