2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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

C18H26F3N5O5S — CID 155869141

IUPAC2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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
SMILESCc1cnc(N2CC[C@@H]3CN(CC(=O)N(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3S.C2HF3O2/c1-12-8-17-16(18-9-12)20-6-4-13-10-21(11-15(22)19(2)3)25(23,24)14(13)5-7-20;3-2(4,5)1(6)7/h8-9,13-14H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyDGTUYLOMUQAMPX-DTPOWOMPSA-N
MW481.50 g/mol
LogP0.74
Rot. Bonds3

About 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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

2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 (PubChem CID 155869141) has the molecular formula C18H26F3N5O5S and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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.

Molecular Properties

Compound Name2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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
PubChem CID155869141
Molecular FormulaC18H26F3N5O5S
Molecular Weight481.50 g/mol
Exact Mass481.16
IUPAC Name2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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
SMILESCc1cnc(N2CC[C@@H]3CN(CC(=O)N(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3S.C2HF3O2/c1-12-8-17-16(18-9-12)20-6-4-13-10-21(11-15(22)19(2)3)25(23,24)14(13)5-7-20;3-2(4,5)1(6)7/h8-9,13-14H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyDGTUYLOMUQAMPX-DTPOWOMPSA-N
XLogP0.74
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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?
The IUPAC name of 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 155869141) is 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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.
What is the SMILES notation for 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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?
The canonical SMILES for 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 is Cc1cnc(N2CC[C@@H]3CN(CC(=O)N(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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?
The InChIKey is DGTUYLOMUQAMPX-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H25N5O3S.C2HF3O2/c1-12-8-17-16(18-9-12)20-6-4-13-10-21(11-15(22)19(2)3)25(23,24)14(13)5-7-20;3-2(4,5)1(6)7/h8-9,13-14H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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?
2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 has a molecular weight of 481.50 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8aR)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-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 is sourced from PubChem (CID 155869141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).