(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

C15H24N4O2S — CID 97441138

IUPAC(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
SMILESCC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C15H24N4O2S/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyAURXHWYQOIXOPC-ZIAGYGMSSA-N
MW324.45 g/mol
LogP1.36
Rot. Bonds3

About (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

(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 (PubChem CID 97441138) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97441138
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name(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
SMILESCC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C15H24N4O2S/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyAURXHWYQOIXOPC-ZIAGYGMSSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 125212157
[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 124824669
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 134689585
[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 124825122
methyl 4-[(3aR,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-4-oxobutanoate
CID 97441134
2-(4-butan-2-ylpiperidin-1-yl)pyrimidine
CID 145314724
2-[4-(2-methylpentan-3-yl)piperidin-1-yl]pyrimidine
CID 156639658
1-(1-pyrimidin-2-ylpiperidin-4-yl)propan-2-amine
CID 69067290
N-propan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675626
N-butan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675609
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is AURXHWYQOIXOPC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97441138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).