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

C19H22N6O3S2 — CID 118435356

IUPACN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC4CC4)cn3)cs2)CO1
InChIInChI=1S/C19H22N6O3S2/c1-10-4-11-7-30-18(20)25-19(11,9-27-10)17-24-14(8-29-17)23-16(26)13-5-22-15(6-21-13)28-12-2-3-12/h5-6,8,10-12H,2-4,7,9H2,1H3,(H2,20,25)(H,23,26)/t10-,11-,19-/m0/s1
InChIKeyPXDXKVAQKOIJDD-ADWYPQAOSA-N
MW446.56 g/mol
LogP2.41
Rot. Bonds5

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

N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide (PubChem CID 118435356) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide
PubChem CID118435356
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC4CC4)cn3)cs2)CO1
InChIInChI=1S/C19H22N6O3S2/c1-10-4-11-7-30-18(20)25-19(11,9-27-10)17-24-14(8-29-17)23-16(26)13-5-22-15(6-21-13)28-12-2-3-12/h5-6,8,10-12H,2-4,7,9H2,1H3,(H2,20,25)(H,23,26)/t10-,11-,19-/m0/s1
InChIKeyPXDXKVAQKOIJDD-ADWYPQAOSA-N
XLogP2.41
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide?
The IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide (CID 118435356) is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC4CC4)cn3)cs2)CO1.
What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide?
The InChIKey is PXDXKVAQKOIJDD-ADWYPQAOSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-10-4-11-7-30-18(20)25-19(11,9-27-10)17-24-14(8-29-17)23-16(26)13-5-22-15(6-21-13)28-12-2-3-12/h5-6,8,10-12H,2-4,7,9H2,1H3,(H2,20,25)(H,23,26)/t10-,11-,19-/m0/s1.
What are the key properties of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide?
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-cyclopropyloxypyrazine-2-carboxamide is sourced from PubChem (CID 118435356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).