N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide

C20H20ClF2N5O4S — CID 126715613

IUPACN-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3nc(NC(=O)c4ncc(OC(F)F)cc4Cl)cs3)COC3(CCC3)C[C@H]2CO1
InChIInChI=1S/C20H20ClF2N5O4S/c21-12-4-11(32-17(22)23)6-25-14(12)15(29)26-13-8-33-16(27-13)20-9-31-19(2-1-3-19)5-10(20)7-30-18(24)28-20/h4,6,8,10,17H,1-3,5,7,9H2,(H2,24,28)(H,26,29)/t10-,20-/m0/s1
InChIKeyQMHAMVCHOWVHCX-FVINQWEUSA-N
MW499.93 g/mol
LogP3.54
Rot. Bonds5

About N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide

N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 126715613) has the molecular formula C20H20ClF2N5O4S and a molecular weight of 499.93 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID126715613
Molecular FormulaC20H20ClF2N5O4S
Molecular Weight499.93 g/mol
Exact Mass499.09
IUPAC NameN-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3nc(NC(=O)c4ncc(OC(F)F)cc4Cl)cs3)COC3(CCC3)C[C@H]2CO1
InChIInChI=1S/C20H20ClF2N5O4S/c21-12-4-11(32-17(22)23)6-25-14(12)15(29)26-13-8-33-16(27-13)20-9-31-19(2-1-3-19)5-10(20)7-30-18(24)28-20/h4,6,8,10,17H,1-3,5,7,9H2,(H2,24,28)(H,26,29)/t10-,20-/m0/s1
InChIKeyQMHAMVCHOWVHCX-FVINQWEUSA-N
XLogP3.54
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-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,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide (CID 126715613) is N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide is NC1=N[C@@]2(c3nc(NC(=O)c4ncc(OC(F)F)cc4Cl)cs3)COC3(CCC3)C[C@H]2CO1.
What is the InChIKey of N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is QMHAMVCHOWVHCX-FVINQWEUSA-N. The full InChI is InChI=1S/C20H20ClF2N5O4S/c21-12-4-11(32-17(22)23)6-25-14(12)15(29)26-13-8-33-16(27-13)20-9-31-19(2-1-3-19)5-10(20)7-30-18(24)28-20/h4,6,8,10,17H,1-3,5,7,9H2,(H2,24,28)(H,26,29)/t10-,20-/m0/s1.
What are the key properties of N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 126715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).