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

C19H29F3N4O4S — CID 155854721

IUPAC8-[(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
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)NC(C)C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-13(2)18-16(22)21-7-8-23-17(12-21)5-4-6-20(11-17)9-15-10-24-14(3)19-15;3-2(4,5)1(6)7/h10,13H,4-9,11-12H2,1-3H3,(H,18,22);(H,6,7)
InChIKeyKCLWJDNPUJWRHL-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.87
Rot. Bonds3

About 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

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 (PubChem CID 155854721) has the molecular formula C19H29F3N4O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID155854721
Molecular FormulaC19H29F3N4O4S
Molecular Weight466.53 g/mol
Exact Mass466.19
IUPAC Name8-[(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
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)NC(C)C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-13(2)18-16(22)21-7-8-23-17(12-21)5-4-6-20(11-17)9-15-10-24-14(3)19-15;3-2(4,5)1(6)7/h10,13H,4-9,11-12H2,1-3H3,(H,18,22);(H,6,7)
InChIKeyKCLWJDNPUJWRHL-UHFFFAOYSA-N
XLogP2.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,9-Dimethyl-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 118743663
(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
(S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanoic acid
CID 57773761
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
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155830368
9-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155851390
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
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
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
(2S)-4-morpholin-4-yl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 59414218
(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid
CID 59414240
2-[3-(2-Isopropyl-thiazol-4-ylmethyl)-3-methyl-ureido]-4-morpholin-4-yl-butyric acid
CID 59414252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCCC3(C2)CN(C(=O)NC(C)C)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KCLWJDNPUJWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.C2HF3O2/c1-13(2)18-16(22)21-7-8-23-17(12-21)5-4-6-20(11-17)9-15-10-24-14(3)19-15;3-2(4,5)1(6)7/h10,13H,4-9,11-12H2,1-3H3,(H,18,22);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 466.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155854721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).