N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide

C17H22FN3O3S — CID 89094885

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H22FN3O3S/c1-16(2)15(19)21-17(3,9-25(16,23)24)12-8-11(6-7-13(12)18)20-14(22)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3,(H2,19,21)(H,20,22)/t17-/m0/s1
InChIKeySOZURKJWQHRDGZ-KRWDZBQOSA-N
MW367.45 g/mol
LogP1.95
Rot. Bonds3

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide (PubChem CID 89094885) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide
PubChem CID89094885
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H22FN3O3S/c1-16(2)15(19)21-17(3,9-25(16,23)24)12-8-11(6-7-13(12)18)20-14(22)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3,(H2,19,21)(H,20,22)/t17-/m0/s1
InChIKeySOZURKJWQHRDGZ-KRWDZBQOSA-N
XLogP1.95
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide (CID 89094885) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CC3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide?
The InChIKey is SOZURKJWQHRDGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-16(2)15(19)21-17(3,9-25(16,23)24)12-8-11(6-7-13(12)18)20-14(22)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3,(H2,19,21)(H,20,22)/t17-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 89094885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).