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-methyltriazole-4-carboxamide

C15H19N7O2S2 — CID 118435500

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-methyltriazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nn3)cs2)CO1
InChIInChI=1S/C15H19N7O2S2/c1-8-3-9-5-26-14(16)19-15(9,7-24-8)13-18-11(6-25-13)17-12(23)10-4-22(2)21-20-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,19)(H,17,23)/t8-,9-,15?/m0/s1
InChIKeyICLDUMUTESAFQC-KZGJKODISA-N
MW393.50 g/mol
LogP1.21
Rot. Bonds3

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-methyltriazole-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-methyltriazole-4-carboxamide (PubChem CID 118435500) has the molecular formula C15H19N7O2S2 and a molecular weight of 393.50 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-methyltriazole-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-methyltriazole-4-carboxamide
PubChem CID118435500
Molecular FormulaC15H19N7O2S2
Molecular Weight393.50 g/mol
Exact Mass393.10
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-methyltriazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nn3)cs2)CO1
InChIInChI=1S/C15H19N7O2S2/c1-8-3-9-5-26-14(16)19-15(9,7-24-8)13-18-11(6-25-13)17-12(23)10-4-22(2)21-20-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,19)(H,17,23)/t8-,9-,15?/m0/s1
InChIKeyICLDUMUTESAFQC-KZGJKODISA-N
XLogP1.21
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-methyltriazole-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-methyltriazole-4-carboxamide (CID 118435500) 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-methyltriazole-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-methyltriazole-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-methyltriazole-4-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nn3)cs2)CO1.
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-methyltriazole-4-carboxamide?
The InChIKey is ICLDUMUTESAFQC-KZGJKODISA-N. The full InChI is InChI=1S/C15H19N7O2S2/c1-8-3-9-5-26-14(16)19-15(9,7-24-8)13-18-11(6-25-13)17-12(23)10-4-22(2)21-20-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,19)(H,17,23)/t8-,9-,15?/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-methyltriazole-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-methyltriazole-4-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 10 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-methyltriazole-4-carboxamide is sourced from PubChem (CID 118435500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).