N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide

C₇₇H₈₉FN₁₂O₃S₆ — CID 158059465

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide (PubChem CID 158059465) has the molecular formula C₇₇H₈₉FN₁₂O₃S₆ and a molecular weight of 1442.04 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide
• PubChem CID: 158059465
• Molecular Formula: C₇₇H₈₉FN₁₂O₃S₆
• Molecular Weight: 1442.04 g/mol
• Exact Mass: 1440.55
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)CCNCc3ccccc3)c2-c2nc3ccccc3s2)C1.CC(C)N1CCc2c(sc(NC(=O)CCNc3cccc(F)c3)c2-c2nc3ccccc3s2)C1.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
• InChI: InChI=1S/C27H30N4OS2.C26H27FN4OS2.C24H32N4OS2/c1-18(2)31-15-13-20-23(17-31)34-27(25(20)26-29-21-10-6-7-11-22(21)33-26)30-24(32)12-14-28-16-19-8-4-3-5-9-19;1-16(2)31-13-11-19-22(15-31)34-26(24(19)25-29-20-8-3-4-9-21(20)33-25)30-23(32)10-12-28-18-7-5-6-17(27)14-18;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24/h3-11,18,28H,12-17H2,1-2H3,(H,30,32);3-9,14,16,28H,10-13,15H2,1-2H3,(H,30,32);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29)
• InChIKey: FKMBEQAPERUFCA-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 171.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1442.04
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide (CID 158059465) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide is CC(C)N1CCc2c(sc(NC(=O)CCNCc3ccccc3)c2-c2nc3ccccc3s2)C1.CC(C)N1CCc2c(sc(NC(=O)CCNc3cccc(F)c3)c2-c2nc3ccccc3s2)C1.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide?

The InChIKey is FKMBEQAPERUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS2.C26H27FN4OS2.C24H32N4OS2/c1-18(2)31-15-13-20-23(17-31)34-27(25(20)26-29-21-10-6-7-11-22(21)33-26)30-24(32)12-14-28-16-19-8-4-3-5-9-19;1-16(2)31-13-11-19-22(15-31)34-26(24(19)25-29-20-8-3-4-9-21(20)33-25)30-23(32)10-12-28-18-7-5-6-17(27)14-18;1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24/h3-11,18,28H,12-17H2,1-2H3,(H,30,32);3-9,14,16,28H,10-13,15H2,1-2H3,(H,30,32);6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide has a molecular weight of 1442.04 g/mol, XLogP of 17.79, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(benzylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-fluoroanilino)propanamide is sourced from PubChem (CID 158059465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158059465 — identifiers, structure, computed properties (public domain)

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