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]pyrimidine-2-carboxamide

C16H18N6O2S2 — CID 118435498

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]pyrimidine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3ncccn3)cs2)CO1
InChIInChI=1S/C16H18N6O2S2/c1-9-5-10-6-26-15(17)22-16(10,8-24-9)14-21-11(7-25-14)20-13(23)12-18-3-2-4-19-12/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16?/m0/s1
InChIKeyQYAIWFZNAKNPKY-VLVWQGGMSA-N
MW390.49 g/mol
LogP1.87
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]pyrimidine-2-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]pyrimidine-2-carboxamide (PubChem CID 118435498) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 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]pyrimidine-2-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]pyrimidine-2-carboxamide
PubChem CID118435498
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
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]pyrimidine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3ncccn3)cs2)CO1
InChIInChI=1S/C16H18N6O2S2/c1-9-5-10-6-26-15(17)22-16(10,8-24-9)14-21-11(7-25-14)20-13(23)12-18-3-2-4-19-12/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16?/m0/s1
InChIKeyQYAIWFZNAKNPKY-VLVWQGGMSA-N
XLogP1.87
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.87
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]pyrimidine-2-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]pyrimidine-2-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]pyrimidine-2-carboxamide (CID 118435498) 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]pyrimidine-2-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]pyrimidine-2-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]pyrimidine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3ncccn3)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]pyrimidine-2-carboxamide?
The InChIKey is QYAIWFZNAKNPKY-VLVWQGGMSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-9-5-10-6-26-15(17)22-16(10,8-24-9)14-21-11(7-25-14)20-13(23)12-18-3-2-4-19-12/h2-4,7,9-10H,5-6,8H2,1H3,(H2,17,22)(H,20,23)/t9-,10-,16?/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]pyrimidine-2-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]pyrimidine-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 1.87, 3 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]pyrimidine-2-carboxamide is sourced from PubChem (CID 118435498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).