N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155830105

IUPACN-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-16(14-4-8-22-11-14)18-15-3-7-21-17(9-15)5-6-19(12-17)10-13-1-2-13;3-2(4,5)1(6)7/h4,8,11,13,15H,1-3,5-7,9-10,12H2,(H,18,20);(H,6,7)/t15-,17+;/m0./s1
InChIKeyLYRLMJACOLZJSC-KPVRICSOSA-N
MW434.48 g/mol
LogP3.14
Rot. Bonds4

About N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830105) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830105
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC NameN-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-16(14-4-8-22-11-14)18-15-3-7-21-17(9-15)5-6-19(12-17)10-13-1-2-13;3-2(4,5)1(6)7/h4,8,11,13,15H,1-3,5-7,9-10,12H2,(H,18,20);(H,6,7)/t15-,17+;/m0./s1
InChIKeyLYRLMJACOLZJSC-KPVRICSOSA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155830105) is N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LYRLMJACOLZJSC-KPVRICSOSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c20-16(14-4-8-22-11-14)18-15-3-7-21-17(9-15)5-6-19(12-17)10-13-1-2-13;3-2(4,5)1(6)7/h4,8,11,13,15H,1-3,5-7,9-10,12H2,(H,18,20);(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).