[(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

C16H19N5O2S — CID 97403613

IUPAC[(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
SMILESO=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3cccnc3)CC[C@@H]21
InChIInChI=1S/C16H19N5O2S/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/h1-2,5,9-11,14-15,18H,3-4,6-8H2/t11-,14+,15-/m1/s1
InChIKeyWHFIKGWGAVNSFD-BYCMXARLSA-N
MW345.43 g/mol
LogP1.66
Rot. Bonds4

About [(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

[(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 (PubChem CID 97403613) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97403613
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name[(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
SMILESO=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3cccnc3)CC[C@@H]21
InChIInChI=1S/C16H19N5O2S/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/h1-2,5,9-11,14-15,18H,3-4,6-8H2/t11-,14+,15-/m1/s1
InChIKeyWHFIKGWGAVNSFD-BYCMXARLSA-N
XLogP1.66
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
[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
[(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
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
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
N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
CID 134074402
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
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3cccnc3)CC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is WHFIKGWGAVNSFD-BYCMXARLSA-N. The full InChI is InChI=1S/C16H19N5O2S/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/h1-2,5,9-11,14-15,18H,3-4,6-8H2/t11-,14+,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 345.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97403613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).