(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 67292347

IUPAC(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11-16-12(10-20-11)13(18)17-7-4-14(19-9-8-17)2-5-15-6-3-14;3-2(4,5)1(6)7/h10,15H,2-9H2,1H3;(H,6,7)
InChIKeyGQLPOQGVCBPSAT-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.07
Rot. Bonds1

About (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid

(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 67292347) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID67292347
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11-16-12(10-20-11)13(18)17-7-4-14(19-9-8-17)2-5-15-6-3-14;3-2(4,5)1(6)7/h10,15H,2-9H2,1H3;(H,6,7)
InChIKeyGQLPOQGVCBPSAT-UHFFFAOYSA-N
XLogP2.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid (CID 67292347) is (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N2CCOC3(CCNCC3)CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GQLPOQGVCBPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-11-16-12(10-20-11)13(18)17-7-4-14(19-9-8-17)2-5-15-6-3-14;3-2(4,5)1(6)7/h10,15H,2-9H2,1H3;(H,6,7).
What are the key properties of (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid?
(2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)-(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).