2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H26F3N3O4S2 — CID 118743022

IUPAC2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C16H25N3O2S2.C2HF3O2/c20-23(21,14-1-2-14)19-10-5-16(6-11-19)3-8-18(9-4-16)13-15-17-7-12-22-15;3-2(4,5)1(6)7/h7,12,14H,1-6,8-11,13H2;(H,6,7)
InChIKeyASEDCCWCDWXJKF-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.95
Rot. Bonds4

About 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743022) has the molecular formula C18H26F3N3O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743022
Molecular FormulaC18H26F3N3O4S2
Molecular Weight469.55 g/mol
Exact Mass469.13
IUPAC Name2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C16H25N3O2S2.C2HF3O2/c20-23(21,14-1-2-14)19-10-5-16(6-11-19)3-8-18(9-4-16)13-15-17-7-12-22-15;3-2(4,5)1(6)7/h7,12,14H,1-6,8-11,13H2;(H,6,7)
InChIKeyASEDCCWCDWXJKF-UHFFFAOYSA-N
XLogP2.95
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743022) is 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ASEDCCWCDWXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2.C2HF3O2/c20-23(21,14-1-2-14)19-10-5-16(6-11-19)3-8-18(9-4-16)13-15-17-7-12-22-15;3-2(4,5)1(6)7/h7,12,14H,1-6,8-11,13H2;(H,6,7).
What are the key properties of 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 469.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).