[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone

C15H24N4O2S — CID 131648525

IUPAC[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
SMILESCC(C)CN1CCOC2CCN(C(=O)c3csnn3)CCC21
InChIInChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3
InChIKeyZVPMVFAQJZGERK-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.50
Rot. Bonds3

About [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone

[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone (PubChem CID 131648525) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
PubChem CID131648525
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
SMILESCC(C)CN1CCOC2CCN(C(=O)c3csnn3)CCC21
InChIInChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3
InChIKeyZVPMVFAQJZGERK-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone with MolForge

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Related Compounds

[4-(2-Ethoxyethyl)piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 132377232
5-Ethyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3264515
4-Ethyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3303225
5-Methyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3722853
4-Propan-2-yl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3741056
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiadiazole-4-carboxamide
CID 45216734
Thiadiazol-4-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432669
N-(2-piperidin-4-yloxyethyl)thiadiazole-4-carboxamide
CID 65215902
[2-(1-Aminoethyl)morpholin-4-yl]-(thiadiazol-4-yl)methanone
CID 81484443
[(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
CID 97403236
[(4aS,9aR)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
CID 97403237
[11-[2-(Dimethylamino)ethyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-(thiadiazol-4-yl)methanone
CID 97502563

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone (CID 131648525) is [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone is CC(C)CN1CCOC2CCN(C(=O)c3csnn3)CCC21.
What is the InChIKey of [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is ZVPMVFAQJZGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone?
[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).