[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 155844290

IUPAC[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csnn1)N1CCOC2C(CNc3cccnc3)CCC21
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-16(13-10-24-20-19-13)21-6-7-23-15-11(3-4-14(15)21)8-18-12-2-1-5-17-9-12;3-2(4,5)1(6)7/h1-2,5,9-11,14-15,18H,3-4,6-8H2;(H,6,7)
InChIKeyOPRCJLIUPJHNGU-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.30
Rot. Bonds4

About [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844290) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155844290
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csnn1)N1CCOC2C(CNc3cccnc3)CCC21
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-16(13-10-24-20-19-13)21-6-7-23-15-11(3-4-14(15)21)8-18-12-2-1-5-17-9-12;3-2(4,5)1(6)7/h1-2,5,9-11,14-15,18H,3-4,6-8H2;(H,6,7)
InChIKeyOPRCJLIUPJHNGU-UHFFFAOYSA-N
XLogP2.30
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aR,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403612
[(4aS,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403613
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862021
[(4aS,7S,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124520938
[(4aS,7R,7aR)-7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403585
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 155842460
N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862783
N-[[(4aS,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 133144979
N-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 124792814
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848717
N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
CID 134074402

Frequently Asked Questions

What is the IUPAC name of [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155844290) is [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1csnn1)N1CCOC2C(CNc3cccnc3)CCC21.
What is the InChIKey of [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OPRCJLIUPJHNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c22-16(13-10-24-20-19-13)21-6-7-23-15-11(3-4-14(15)21)8-18-12-2-1-5-17-9-12;3-2(4,5)1(6)7/h1-2,5,9-11,14-15,18H,3-4,6-8H2;(H,6,7).
What are the key properties of [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).