N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine

C48H62Br2N8O2S4 — CID 161322693

About N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine

N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine (PubChem CID 161322693) has the molecular formula C48H62Br2N8O2S4 and a molecular weight of 1071.15 g/mol. Its IUPAC name is N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine.

Molecular Properties

• Compound Name: N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine
• PubChem CID: 161322693
• Molecular Formula: C48H62Br2N8O2S4
• Molecular Weight: 1071.15 g/mol
• Exact Mass: 1068.22
• IUPAC Name: N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(C)C)C2.CCC(C)N.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(C)C)C2
• InChI: InChI=1S/C24H31BrN4OS2.C20H20BrN3OS2.C4H11N/c1-5-15(4)26-10-8-21(30)28-24-22(17-9-11-29(14(2)3)13-20(17)32-24)23-27-18-12-16(25)6-7-19(18)31-23;1-4-17(25)23-20-18(13-7-8-24(11(2)3)10-16(13)27-20)19-22-14-9-12(21)5-6-15(14)26-19;1-3-4(2)5/h6-7,12,14-15,26H,5,8-11,13H2,1-4H3,(H,28,30);4-6,9,11H,1,7-8,10H2,2-3H3,(H,23,25);4H,3,5H2,1-2H3
• InChIKey: VKIVUVWKBGBQEL-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 128.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.15
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine?

The IUPAC name of N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine (CID 161322693) is N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine.

What is the SMILES notation for N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine?

The canonical SMILES for N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine is C=CC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(C)C)C2.CCC(C)N.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(C)C)C2.

What is the InChIKey of N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine?

The InChIKey is VKIVUVWKBGBQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4OS2.C20H20BrN3OS2.C4H11N/c1-5-15(4)26-10-8-21(30)28-24-22(17-9-11-29(14(2)3)13-20(17)32-24)23-27-18-12-16(25)6-7-19(18)31-23;1-4-17(25)23-20-18(13-7-8-24(11(2)3)10-16(13)27-20)19-22-14-9-12(21)5-6-15(14)26-19;1-3-4(2)5/h6-7,12,14-15,26H,5,8-11,13H2,1-4H3,(H,28,30);4-6,9,11H,1,7-8,10H2,2-3H3,(H,23,25);4H,3,5H2,1-2H3.

What are the key properties of N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine?

N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine has a molecular weight of 1071.15 g/mol, XLogP of 12.69, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-bromo-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-(5-bromo-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;butan-2-amine is sourced from PubChem (CID 161322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).