N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O4S — CID 155863313

IUPACN-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)NC2CC2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13-18-15(10-24-13)9-20-6-2-5-17(11-20)12-21(7-8-23-17)16(22)19-14-3-4-14;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3,(H,19,22);(H,6,7)
InChIKeyFBHWUVWSTLQDCY-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.62
Rot. Bonds3

About N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155863313) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155863313
Molecular FormulaC19H27F3N4O4S
Molecular Weight464.51 g/mol
Exact Mass464.17
IUPAC NameN-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)NC2CC2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13-18-15(10-24-13)9-20-6-2-5-17(11-20)12-21(7-8-23-17)16(22)19-14-3-4-14;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3,(H,19,22);(H,6,7)
InChIKeyFBHWUVWSTLQDCY-UHFFFAOYSA-N
XLogP2.62
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127023348
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155826444
N-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155851498
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 155852704
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155854721
Cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155855258
(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid
CID 59414240
butyl (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoate
CID 68062087
(6R)-N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97492383
(6S)-N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97492384
(6R)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97492393

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155863313) is N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCCC3(C2)CN(C(=O)NC2CC2)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBHWUVWSTLQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S.C2HF3O2/c1-13-18-15(10-24-13)9-20-6-2-5-17(11-20)12-21(7-8-23-17)16(22)19-14-3-4-14;3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3,(H,19,22);(H,6,7).
What are the key properties of N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).