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-(2,2-difluoropropoxy)pyrazine-2-carboxamide

C19H22F2N6O3S2 — CID 118435394

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-(2,2-difluoropropoxy)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OCC(C)(F)F)cn3)cs2)CO1
InChIInChI=1S/C19H22F2N6O3S2/c1-10-3-11-6-32-17(22)27-19(11,9-29-10)16-26-13(7-31-16)25-15(28)12-4-24-14(5-23-12)30-8-18(2,20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,22,27)(H,25,28)/t10-,11-,19-/m0/s1
InChIKeyHWYDXAVLRPSTHY-ADWYPQAOSA-N
MW484.55 g/mol
LogP2.90
Rot. Bonds6

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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-2-carboxamide (PubChem CID 118435394) has the molecular formula C19H22F2N6O3S2 and a molecular weight of 484.55 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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-2-carboxamide
PubChem CID118435394
Molecular FormulaC19H22F2N6O3S2
Molecular Weight484.55 g/mol
Exact Mass484.12
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-(2,2-difluoropropoxy)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OCC(C)(F)F)cn3)cs2)CO1
InChIInChI=1S/C19H22F2N6O3S2/c1-10-3-11-6-32-17(22)27-19(11,9-29-10)16-26-13(7-31-16)25-15(28)12-4-24-14(5-23-12)30-8-18(2,20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,22,27)(H,25,28)/t10-,11-,19-/m0/s1
InChIKeyHWYDXAVLRPSTHY-ADWYPQAOSA-N
XLogP2.90
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.90
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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-2-carboxamide (CID 118435394) 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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OCC(C)(F)F)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-(2,2-difluoropropoxy)pyrazine-2-carboxamide?
The InChIKey is HWYDXAVLRPSTHY-ADWYPQAOSA-N. The full InChI is InChI=1S/C19H22F2N6O3S2/c1-10-3-11-6-32-17(22)27-19(11,9-29-10)16-26-13(7-31-16)25-15(28)12-4-24-14(5-23-12)30-8-18(2,20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H2,22,27)(H,25,28)/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-(2,2-difluoropropoxy)pyrazine-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-(2,2-difluoropropoxy)pyrazine-2-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 2.90, 6 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-(2,2-difluoropropoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118435394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).