N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155826109

IUPACN-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(Cc1nccs1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(13-1-2-13)19-14-12-22-9-5-17(14)3-7-20(8-4-17)11-15-18-6-10-23-15;3-2(4,5)1(6)7/h6,10,13-14H,1-5,7-9,11-12H2,(H,19,21);(H,6,7)
InChIKeyCCSZJUJIVQONGM-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.67
Rot. Bonds4

About N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826109) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826109
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC NameN-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COCCC12CCN(Cc1nccs1)CC2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(13-1-2-13)19-14-12-22-9-5-17(14)3-7-20(8-4-17)11-15-18-6-10-23-15;3-2(4,5)1(6)7/h6,10,13-14H,1-5,7-9,11-12H2,(H,19,21);(H,6,7)
InChIKeyCCSZJUJIVQONGM-UHFFFAOYSA-N
XLogP2.67
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745135
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021467
(2R,3aS,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825010
N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828139
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831559
N-[[(1R,3aS,7aS)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155835147
N-(cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155837215
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155842067
(2S,3aS,7aR)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845032
(3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155845272
Morpholin-4-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155846160
Oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849465

Frequently Asked Questions

What is the IUPAC name of N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 155826109) is N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COCCC12CCN(Cc1nccs1)CC2)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CCSZJUJIVQONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-16(13-1-2-13)19-14-12-22-9-5-17(14)3-7-20(8-4-17)11-15-18-6-10-23-15;3-2(4,5)1(6)7/h6,10,13-14H,1-5,7-9,11-12H2,(H,19,21);(H,6,7).
What are the key properties of N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).