N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine

C27H32N4OS2 — CID 145202319

About N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine

N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine (PubChem CID 145202319) has the molecular formula C27H32N4OS2 and a molecular weight of 492.71 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]-N-(3-methoxyphenyl)propane-1,3-diamine.

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]-N-(3-methoxyphenyl)propane-1,3-diamine
• PubChem CID: 145202319
• Molecular Formula: C27H32N4OS2
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.20
• IUPAC Name: N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine
• SMILES: COc1cccc(NCCCNc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c1
• InChI: InChI=1S/C27H32N4OS2/c1-18(2)31-15-12-21-24(17-31)34-26(25(21)27-30-22-10-4-5-11-23(22)33-27)29-14-7-13-28-19-8-6-9-20(16-19)32-3/h4-6,8-11,16,18,28-29H,7,12-15,17H2,1-3H3
• InChIKey: KAJGUGXXHWXMDN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-N-(3-methoxyphenyl)propane-1,3-diamine?

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]-N-(3-methoxyphenyl)propane-1,3-diamine (CID 145202319) is N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine.

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]-N-(3-methoxyphenyl)propane-1,3-diamine?

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]-N-(3-methoxyphenyl)propane-1,3-diamine is COc1cccc(NCCCNc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c1.

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]-N-(3-methoxyphenyl)propane-1,3-diamine?

The InChIKey is KAJGUGXXHWXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS2/c1-18(2)31-15-12-21-24(17-31)34-26(25(21)27-30-22-10-4-5-11-23(22)33-27)29-14-7-13-28-19-8-6-9-20(16-19)32-3/h4-6,8-11,16,18,28-29H,7,12-15,17H2,1-3H3.

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]-N-(3-methoxyphenyl)propane-1,3-diamine?

N'-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-(3-methoxyphenyl)propane-1,3-diamine has a molecular weight of 492.71 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(3-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 145202319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).