N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

C17H21N5O3S2 — CID 158382016

IUPACN-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@@]3(C)CSC(N)=N4)n2)no1
InChIInChI=1S/C17H21N5O3S2/c1-9-4-11(22-25-9)13(23)19-12-6-26-14(20-12)17-7-24-10(2)5-16(17,3)8-27-15(18)21-17/h4,6,10H,5,7-8H2,1-3H3,(H2,18,21)(H,19,23)/t10-,16-,17+/m0/s1
InChIKeyGVXIVTXQHQBVBB-PZDALLCQSA-N
MW407.52 g/mol
LogP2.76
Rot. Bonds3

About N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 158382016) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID158382016
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@@]3(C)CSC(N)=N4)n2)no1
InChIInChI=1S/C17H21N5O3S2/c1-9-4-11(22-25-9)13(23)19-12-6-26-14(20-12)17-7-24-10(2)5-16(17,3)8-27-15(18)21-17/h4,6,10H,5,7-8H2,1-3H3,(H2,18,21)(H,19,23)/t10-,16-,17+/m0/s1
InChIKeyGVXIVTXQHQBVBB-PZDALLCQSA-N
XLogP2.76
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 158382016) is N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@@]3(C)CSC(N)=N4)n2)no1.
What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is GVXIVTXQHQBVBB-PZDALLCQSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-9-4-11(22-25-9)13(23)19-12-6-26-14(20-12)17-7-24-10(2)5-16(17,3)8-27-15(18)21-17/h4,6,10H,5,7-8H2,1-3H3,(H2,18,21)(H,19,23)/t10-,16-,17+/m0/s1.
What are the key properties of N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[2-[(4aR,6S,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.76, 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,8aR)-2-amino-4a,6-dimethyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 158382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).