N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide

C17H22N6O2S2 — CID 118435615

IUPACN-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2csc(C34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C17H22N6O2S2/c1-3-23-6-11(5-19-23)14(24)20-13-8-26-15(21-13)17-9-25-10(2)4-12(17)7-27-16(18)22-17/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,18,22)(H,20,24)/t10-,12-,17?/m0/s1
InChIKeyLLDQISFZVVPSKH-LYNBLDOKSA-N
MW406.54 g/mol
LogP2.29
Rot. Bonds4

About N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide

N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide (PubChem CID 118435615) has the molecular formula C17H22N6O2S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide
PubChem CID118435615
Molecular FormulaC17H22N6O2S2
Molecular Weight406.54 g/mol
Exact Mass406.12
IUPAC NameN-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2csc(C34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C17H22N6O2S2/c1-3-23-6-11(5-19-23)14(24)20-13-8-26-15(21-13)17-9-25-10(2)4-12(17)7-27-16(18)22-17/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,18,22)(H,20,24)/t10-,12-,17?/m0/s1
InChIKeyLLDQISFZVVPSKH-LYNBLDOKSA-N
XLogP2.29
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide (CID 118435615) is N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)Nc2csc(C34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1.
What is the InChIKey of N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is LLDQISFZVVPSKH-LYNBLDOKSA-N. The full InChI is InChI=1S/C17H22N6O2S2/c1-3-23-6-11(5-19-23)14(24)20-13-8-26-15(21-13)17-9-25-10(2)4-12(17)7-27-16(18)22-17/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,18,22)(H,20,24)/t10-,12-,17?/m0/s1.
What are the key properties of N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide?
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 406.54 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 118435615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).