(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide

C25H20N4OS2 — CID 11190304

IUPAC(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1
InChIInChI=1S/C25H20N4OS2/c26-24(27)16-6-9-22-18(11-16)20(13-31-22)19(10-15-4-2-1-3-5-15)25(30)29-17-7-8-21-23(12-17)32-14-28-21/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30)/t19-/m1/s1
InChIKeyWMOHPRLZMWOJBM-LJQANCHMSA-N
MW456.60 g/mol
LogP5.76
Rot. Bonds6

About (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide

(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide (PubChem CID 11190304) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
PubChem CID11190304
Molecular FormulaC25H20N4OS2
Molecular Weight456.60 g/mol
Exact Mass456.11
IUPAC Name(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1
InChIInChI=1S/C25H20N4OS2/c26-24(27)16-6-9-22-18(11-16)20(13-31-22)19(10-15-4-2-1-3-5-15)25(30)29-17-7-8-21-23(12-17)32-14-28-21/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30)/t19-/m1/s1
InChIKeyWMOHPRLZMWOJBM-LJQANCHMSA-N
XLogP5.76
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide (CID 11190304) is (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide?
The InChIKey is WMOHPRLZMWOJBM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20N4OS2/c26-24(27)16-6-9-22-18(11-16)20(13-31-22)19(10-15-4-2-1-3-5-15)25(30)29-17-7-8-21-23(12-17)32-14-28-21/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30)/t19-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide?
(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide has a molecular weight of 456.60 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 11190304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).