N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C21H26N4O2S2 — CID 155543724

IUPACN-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)NC2
InChIInChI=1S/C21H26N4O2S2/c1-13-11-14-17(12-23-13)29-21(25-18(26)7-8-22-9-10-27-2)19(14)20-24-15-5-3-4-6-16(15)28-20/h3-6,13,22-23H,7-12H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBVFSJWKEHRQLOY-CYBMUJFWSA-N
MW430.60 g/mol
LogP3.62
Rot. Bonds8

About N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155543724) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155543724
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)NC2
InChIInChI=1S/C21H26N4O2S2/c1-13-11-14-17(12-23-13)29-21(25-18(26)7-8-22-9-10-27-2)19(14)20-24-15-5-3-4-6-16(15)28-20/h3-6,13,22-23H,7-12H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBVFSJWKEHRQLOY-CYBMUJFWSA-N
XLogP3.62
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155543724) is N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)NC2.
What is the InChIKey of N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is BVFSJWKEHRQLOY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-13-11-14-17(12-23-13)29-21(25-18(26)7-8-22-9-10-27-2)19(14)20-24-15-5-3-4-6-16(15)28-20/h3-6,13,22-23H,7-12H2,1-2H3,(H,25,26)/t13-/m1/s1.
What are the key properties of N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 430.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155543724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).