8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5S — CID 155854537

IUPAC8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCC(NCC(C)C)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-13(2)10-19-15-4-7-18(8-5-15)9-6-17(22)21(18)11-16-12-23-14(3)20-16;2*3-2(4,5)1(6)7/h12-13,15,19H,4-11H2,1-3H3;2*(H,6,7)
InChIKeyLTIFGXURUDSFQN-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.77
Rot. Bonds5

About 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854537) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854537
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)CCC23CCC(NCC(C)C)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-13(2)10-19-15-4-7-18(8-5-15)9-6-17(22)21(18)11-16-12-23-14(3)20-16;2*3-2(4,5)1(6)7/h12-13,15,19H,4-11H2,1-3H3;2*(H,6,7)
InChIKeyLTIFGXURUDSFQN-UHFFFAOYSA-N
XLogP4.77
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155826398
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833871
N-cyclopropyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840535
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845691
8-(Cyclopentylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854950
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863207
9-Butan-2-yl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867685
9-(2-Methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867687
9-(Cyclopropylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867810
9-(Cyclohexylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868235
9-Butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868243
9-[(3,3-Difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868351

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155854537) is 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C(=O)CCC23CCC(NCC(C)C)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LTIFGXURUDSFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-13(2)10-19-15-4-7-18(8-5-15)9-6-17(22)21(18)11-16-12-23-14(3)20-16;2*3-2(4,5)1(6)7/h12-13,15,19H,4-11H2,1-3H3;2*(H,6,7).
What are the key properties of 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).