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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide

C18H18ClF2N5O3S2 — CID 118435454

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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3Cl)cs2)CO1
InChIInChI=1S/C18H18ClF2N5O3S2/c1-8-2-9-5-31-17(22)26-18(9,7-28-8)15-25-12(6-30-15)24-14(27)13-11(19)3-10(4-23-13)29-16(20)21/h3-4,6,8-9,16H,2,5,7H2,1H3,(H2,22,26)(H,24,27)/t8-,9-,18-/m0/s1
InChIKeyCJOUKFNXLBLNRB-ZMFHDSSTSA-N
MW489.96 g/mol
LogP3.73
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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 118435454) has the molecular formula C18H18ClF2N5O3S2 and a molecular weight of 489.96 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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID118435454
Molecular FormulaC18H18ClF2N5O3S2
Molecular Weight489.96 g/mol
Exact Mass489.05
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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3Cl)cs2)CO1
InChIInChI=1S/C18H18ClF2N5O3S2/c1-8-2-9-5-31-17(22)26-18(9,7-28-8)15-25-12(6-30-15)24-14(27)13-11(19)3-10(4-23-13)29-16(20)21/h3-4,6,8-9,16H,2,5,7H2,1H3,(H2,22,26)(H,24,27)/t8-,9-,18-/m0/s1
InChIKeyCJOUKFNXLBLNRB-ZMFHDSSTSA-N
XLogP3.73
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide (CID 118435454) 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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3Cl)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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is CJOUKFNXLBLNRB-ZMFHDSSTSA-N. The full InChI is InChI=1S/C18H18ClF2N5O3S2/c1-8-2-9-5-31-17(22)26-18(9,7-28-8)15-25-12(6-30-15)24-14(27)13-11(19)3-10(4-23-13)29-16(20)21/h3-4,6,8-9,16H,2,5,7H2,1H3,(H2,22,26)(H,24,27)/t8-,9-,18-/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]-3-chloro-5-(difluoromethoxy)pyridine-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]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 3.73, 5 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-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118435454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).