N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C20H19F2N5OS — CID 90068826

IUPACN-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILES[H]/N=C(\N)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(F)ccc2F)C1
InChIInChI=1S/C20H19F2N5OS/c21-14-6-7-16(22)15(8-14)20-11-27(18(23)24)9-13(20)10-29-19(26-20)25-17(28)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H3,23,24)(H,25,26,28)/t13-,20-/m0/s1
InChIKeyHABQJZAHLQODLK-RBZFPXEDSA-N
MW415.47 g/mol
LogP2.52
Rot. Bonds2

About N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90068826) has the molecular formula C20H19F2N5OS and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90068826
Molecular FormulaC20H19F2N5OS
Molecular Weight415.47 g/mol
Exact Mass415.13
IUPAC NameN-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILES[H]/N=C(\N)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(F)ccc2F)C1
InChIInChI=1S/C20H19F2N5OS/c21-14-6-7-16(22)15(8-14)20-11-27(18(23)24)9-13(20)10-29-19(26-20)25-17(28)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H3,23,24)(H,25,26,28)/t13-,20-/m0/s1
InChIKeyHABQJZAHLQODLK-RBZFPXEDSA-N
XLogP2.52
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of 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) is N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is [H]/N=C(\N)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(F)ccc2F)C1.
What is the InChIKey of N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is HABQJZAHLQODLK-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H19F2N5OS/c21-14-6-7-16(22)15(8-14)20-11-27(18(23)24)9-13(20)10-29-19(26-20)25-17(28)12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H3,23,24)(H,25,26,28)/t13-,20-/m0/s1.
What are the key properties of N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90068826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).