2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide

C15H23N5O3S — CID 97441159

IUPAC2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C15H23N5O3S/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23/h3,6-7,12-13H,4-5,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHJVFLDDHONYBCE-CHWSQXEVSA-N
MW353.45 g/mol
LogP-0.20
Rot. Bonds3

About 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide

2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide (PubChem CID 97441159) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
PubChem CID97441159
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C15H23N5O3S/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23/h3,6-7,12-13H,4-5,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHJVFLDDHONYBCE-CHWSQXEVSA-N
XLogP-0.20
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378859
(3aR,8aR)-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 97441068
(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
(3aR,8aR)-2-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441166
(3aR,8aR)-2-(3-methylbutyl)-6-(5-methylpyrimidin-2-yl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97523693
(3aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 125258073
(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;2,2,2-trifluoroacetic acid
CID 127022253
2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023287
(3aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441109
(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124817009
(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124825876
(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155864623

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide (CID 97441159) is 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.
What is the InChIKey of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The InChIKey is HJVFLDDHONYBCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23/h3,6-7,12-13H,4-5,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide has a molecular weight of 353.45 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97441159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).