tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine

C54H64N12O6S4 — CID 157391800

About tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine (PubChem CID 157391800) has the molecular formula C54H64N12O6S4 and a molecular weight of 1105.45 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

• Compound Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine
• PubChem CID: 157391800
• Molecular Formula: C54H64N12O6S4
• Molecular Weight: 1105.45 g/mol
• Exact Mass: 1104.40
• IUPAC Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.Cn1cc(CN)cn1.Cn1cc(CNCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC(C)(C)C)C3)cn1
• InChI: InChI=1S/C27H32N6O3S2.C22H23N3O3S2.C5H9N3/c1-27(2,3)36-26(35)33-12-10-18-21(16-33)38-25(23(18)24-30-19-7-5-6-8-20(19)37-24)31-22(34)9-11-28-13-17-14-29-32(4)15-17;1-5-17(26)24-20-18(19-23-14-8-6-7-9-15(14)29-19)13-10-11-25(12-16(13)30-20)21(27)28-22(2,3)4;1-8-4-5(2-6)3-7-8/h5-8,14-15,28H,9-13,16H2,1-4H3,(H,31,34);5-9H,1,10-12H2,2-4H3,(H,24,26);3-4H,2,6H2,1H3
• InChIKey: BMCAUSNUOQKLCX-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.45
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine?

The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine (CID 157391800) is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine.

What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine?

The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine is C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.Cn1cc(CN)cn1.Cn1cc(CNCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC(C)(C)C)C3)cn1.

What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine?

The InChIKey is BMCAUSNUOQKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S2.C22H23N3O3S2.C5H9N3/c1-27(2,3)36-26(35)33-12-10-18-21(16-33)38-25(23(18)24-30-19-7-5-6-8-20(19)37-24)31-22(34)9-11-28-13-17-14-29-32(4)15-17;1-5-17(26)24-20-18(19-23-14-8-6-7-9-15(14)29-19)13-10-11-25(12-16(13)30-20)21(27)28-22(2,3)4;1-8-4-5(2-6)3-7-8/h5-8,14-15,28H,9-13,16H2,1-4H3,(H,31,34);5-9H,1,10-12H2,2-4H3,(H,24,26);3-4H,2,6H2,1H3.

What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine?

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine has a molecular weight of 1105.45 g/mol, XLogP of 10.49, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[(1-methylpyrazol-4-yl)methylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 157391800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).