(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

C13H20N4O2S — CID 124830664

IUPAC(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCN1C[C@@H]2CCN(c3ncccn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyFLDBKECAEOSWPD-RYUDHWBXSA-N
MW296.40 g/mol
LogP0.73
Rot. Bonds2

About (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124830664) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124830664
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCN1C[C@@H]2CCN(c3ncccn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyFLDBKECAEOSWPD-RYUDHWBXSA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide with MolForge

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Related Compounds

(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441138
2-(4-butan-2-ylpiperidin-1-yl)pyrimidine
CID 145314724
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358
2-[4-(2-methylpentan-3-yl)piperidin-1-yl]pyrimidine
CID 156639658
N-propyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3224206
2-[[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 42194400
1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77087702
N-butan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675609
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
2-propyl-5-[[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 42148205
5-propyl-4-[(3S)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyrimidine
CID 95724904

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124830664) is (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CCN1C[C@@H]2CCN(c3ncccn3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is FLDBKECAEOSWPD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 296.40 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124830664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).