9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 118743644

IUPAC9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)COC3(CCN(CC4CC4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-18(5-7-20(8-6-18)9-15-3-4-15)23-11-17(22)21(13)10-16-12-24-14(2)19-16;3-2(4,5)1(6)7/h12-13,15H,3-11H2,1-2H3;(H,6,7)
InChIKeyUSKIZEQFVYYYHW-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.08
Rot. Bonds4

About 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743644) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743644
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)COC3(CCN(CC4CC4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-18(5-7-20(8-6-18)9-15-3-4-15)23-11-17(22)21(13)10-16-12-24-14(2)19-16;3-2(4,5)1(6)7/h12-13,15H,3-11H2,1-2H3;(H,6,7)
InChIKeyUSKIZEQFVYYYHW-UHFFFAOYSA-N
XLogP3.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743644) is 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)COC3(CCN(CC4CC4)CC3)C2C)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is USKIZEQFVYYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-13-18(5-7-20(8-6-18)9-15-3-4-15)23-11-17(22)21(13)10-16-12-24-14(2)19-16;3-2(4,5)1(6)7/h12-13,15H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).