[(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

C15H18N6O2S — CID 97403585

IUPAC[(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
SMILESO=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3ncccn3)CC[C@@H]21
InChIInChI=1S/C15H18N6O2S/c22-14(11-9-24-20-19-11)21-6-7-23-13-10(2-3-12(13)21)8-18-15-16-4-1-5-17-15/h1,4-5,9-10,12-13H,2-3,6-8H2,(H,16,17,18)/t10-,12+,13-/m1/s1
InChIKeyGYZTVIGSSNKNFL-KGYLQXTDSA-N
MW346.42 g/mol
LogP1.06
Rot. Bonds4

About [(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

[(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 (PubChem CID 97403585) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97403585
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name[(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
SMILESO=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3ncccn3)CC[C@@H]21
InChIInChI=1S/C15H18N6O2S/c22-14(11-9-24-20-19-11)21-6-7-23-13-10(2-3-12(13)21)8-18-15-16-4-1-5-17-15/h1,4-5,9-10,12-13H,2-3,6-8H2,(H,16,17,18)/t10-,12+,13-/m1/s1
InChIKeyGYZTVIGSSNKNFL-KGYLQXTDSA-N
XLogP1.06
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 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
[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,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483
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
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061
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-[(4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyrazine-2-carboxamide
CID 134071566
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
CID 134078233
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1csnn1)N1CCO[C@@H]2[C@@H](CNc3ncccn3)CC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is GYZTVIGSSNKNFL-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H18N6O2S/c22-14(11-9-24-20-19-11)21-6-7-23-13-10(2-3-12(13)21)8-18-15-16-4-1-5-17-15/h1,4-5,9-10,12-13H,2-3,6-8H2,(H,16,17,18)/t10-,12+,13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 346.42 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97403585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).