5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide

C18H17ClF3N5O4S2 — CID 71467723

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)COCCC2S1(=O)=O
InChIInChI=1S/C18H17ClF3N5O4S2/c1-27-16(23)26-17(8-31-6-5-12(17)33(27,29)30)14-9(19)7-10(32-14)15(28)25-13-4-2-3-11(24-13)18(20,21)22/h2-4,7,12H,5-6,8H2,1H3,(H2,23,26)(H,24,25,28)/t12?,17-/m0/s1
InChIKeyRVLSYLSYGHJSRQ-TYJDENFWSA-N
MW523.95 g/mol
LogP2.64
Rot. Bonds3

About 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 71467723) has the molecular formula C18H17ClF3N5O4S2 and a molecular weight of 523.95 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
PubChem CID71467723
Molecular FormulaC18H17ClF3N5O4S2
Molecular Weight523.95 g/mol
Exact Mass523.04
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)COCCC2S1(=O)=O
InChIInChI=1S/C18H17ClF3N5O4S2/c1-27-16(23)26-17(8-31-6-5-12(17)33(27,29)30)14-9(19)7-10(32-14)15(28)25-13-4-2-3-11(24-13)18(20,21)22/h2-4,7,12H,5-6,8H2,1H3,(H2,23,26)(H,24,25,28)/t12?,17-/m0/s1
InChIKeyRVLSYLSYGHJSRQ-TYJDENFWSA-N
XLogP2.64
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (CID 71467723) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is CN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)COCCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is RVLSYLSYGHJSRQ-TYJDENFWSA-N. The full InChI is InChI=1S/C18H17ClF3N5O4S2/c1-27-16(23)26-17(8-31-6-5-12(17)33(27,29)30)14-9(19)7-10(32-14)15(28)25-13-4-2-3-11(24-13)18(20,21)22/h2-4,7,12H,5-6,8H2,1H3,(H2,23,26)(H,24,25,28)/t12?,17-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 523.95 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 71467723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).