N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C18H17FN4OS — CID 90121147

IUPACN-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3ccc(F)cn3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C18H17FN4OS/c19-14-6-7-15(21-9-14)18-11-20-8-13(18)10-25-17(23-18)22-16(24)12-4-2-1-3-5-12/h1-7,9,13,20H,8,10-11H2,(H,22,23,24)/t13-,18-/m0/s1
InChIKeyRQJKVMZLACGTKR-UGSOOPFHSA-N
MW356.43 g/mol
LogP2.17
Rot. Bonds2

About N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90121147) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90121147
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3ccc(F)cn3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C18H17FN4OS/c19-14-6-7-15(21-9-14)18-11-20-8-13(18)10-25-17(23-18)22-16(24)12-4-2-1-3-5-12/h1-7,9,13,20H,8,10-11H2,(H,22,23,24)/t13-,18-/m0/s1
InChIKeyRQJKVMZLACGTKR-UGSOOPFHSA-N
XLogP2.17
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Related Compounds

N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
CID 90401987
N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762223
N-[6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121162
(4aR,7aR)-2-benzamido-4-tert-butyl-7a-(5-fluoro-2-pyridinyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 118306246
N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762234
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253573
N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90068826
N-[3-[2-benzamido-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 123504750
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253535
N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123172900
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-hydroxyprop-2-ynyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90064325
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 90402006

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90121147) is N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1=N[C@@]2(c3ccc(F)cn3)CNC[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is RQJKVMZLACGTKR-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-14-6-7-15(21-9-14)18-11-20-8-13(18)10-25-17(23-18)22-16(24)12-4-2-1-3-5-12/h1-7,9,13,20H,8,10-11H2,(H,22,23,24)/t13-,18-/m0/s1.
What are the key properties of N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 356.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90121147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).