N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 155824222

IUPACN-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CC2(CCCN(c3nncs3)C2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-13(16-7-11-2-3-11)12-6-15(9-21-12)4-1-5-19(8-15)14-18-17-10-22-14;3-2(4,5)1(6)7/h10-12H,1-9H2,(H,16,20);(H,6,7)
InChIKeyCISFJQHNKNYGLQ-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.07
Rot. Bonds4

About N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824222) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824222
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC NameN-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CC2(CCCN(c3nncs3)C2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-13(16-7-11-2-3-11)12-6-15(9-21-12)4-1-5-19(8-15)14-18-17-10-22-14;3-2(4,5)1(6)7/h10-12H,1-9H2,(H,16,20);(H,6,7)
InChIKeyCISFJQHNKNYGLQ-UHFFFAOYSA-N
XLogP2.07
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5R)-N-(cyclopropylmethyl)-9-(5-methylpyrimidin-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide
CID 98778269
N-cyclopropyl-5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827951
(5S)-N-cyclohexyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97484299
2-[(5S)-2-(2-fluoroethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole
CID 97484270
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855181
N-[2-oxo-2-[(6R)-11-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethyl]acetamide
CID 97398378
(2R,3R)-N-cyclobutyl-5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778397
morpholin-4-yl-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840662
3-(cyclopropylmethoxy)-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane
CID 131652504
(2S,3S)-N-cyclopropyl-5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493289
N-(cyclopropylmethyl)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850234
(3S,5S)-N-cyclobutyl-9-(5-methylpyrimidin-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide
CID 98818551

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155824222) is N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)C1CC2(CCCN(c3nncs3)C2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CISFJQHNKNYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c20-13(16-7-11-2-3-11)12-6-15(9-21-12)4-1-5-19(8-15)14-18-17-10-22-14;3-2(4,5)1(6)7/h10-12H,1-9H2,(H,16,20);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).