[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

C21H21F6N3OS — CID 3234273

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C21H21F6N3OS/c22-20(23,24)15-8-14(9-16(10-15)21(25,26)27)18(31)30-5-1-2-19(13-30)3-6-29(12-19)11-17-28-4-7-32-17/h4,7-10H,1-3,5-6,11-13H2/t19-/m0/s1
InChIKeyHQBAIWLZZUAUBA-IBGZPJMESA-N
MW477.47 g/mol
LogP5.31
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (PubChem CID 3234273) has the molecular formula C21H21F6N3OS and a molecular weight of 477.47 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
PubChem CID3234273
Molecular FormulaC21H21F6N3OS
Molecular Weight477.47 g/mol
Exact Mass477.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C21H21F6N3OS/c22-20(23,24)15-8-14(9-16(10-15)21(25,26)27)18(31)30-5-1-2-19(13-30)3-6-29(12-19)11-17-28-4-7-32-17/h4,7-10H,1-3,5-6,11-13H2/t19-/m0/s1
InChIKeyHQBAIWLZZUAUBA-IBGZPJMESA-N
XLogP5.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-Bis(trifluoromethyl)phenyl]-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3234935
4-(3-(3-carbamoylphenyl)-1-(thiazol-2-ylmethyl)piperidin-3-yl)-N,N-diethylbenzamide
CID 46190939
[3,5-Bis(trifluoromethyl)phenyl]-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234090
(3-Fluorophenyl)-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234271
(3-fluorophenyl)-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3234541
(3-Fluorophenyl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3235038
(4-Methylphenyl)-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methanone
CID 44535165
[4-[(4-Methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29697774
(4-((4-(Tert-butyl)thiazol-2-yl)methyl)piperazin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 30860421
(4-((4-Methylthiazol-2-yl)methyl)piperazin-1-yl)(3-(trifluoromethyl)phenyl)methanone hydrochloride
CID 71780116
3-[(4-methylpiperazin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 71984321
4-fluoro-N-[(1R,2S)-2-(1,3-thiazol-2-ylmethylamino)cyclohexyl]benzamide
CID 90645009

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (CID 3234273) is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The InChIKey is HQBAIWLZZUAUBA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F6N3OS/c22-20(23,24)15-8-14(9-16(10-15)21(25,26)27)18(31)30-5-1-2-19(13-30)3-6-29(12-19)11-17-28-4-7-32-17/h4,7-10H,1-3,5-6,11-13H2/t19-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone has a molecular weight of 477.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is sourced from PubChem (CID 3234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).