N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide

C48H61FN8O2S4 — CID 156527643

About N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide

N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide (PubChem CID 156527643) has the molecular formula C48H61FN8O2S4 and a molecular weight of 929.34 g/mol. Its IUPAC name is N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide.

Molecular Properties

• Compound Name: N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide
• PubChem CID: 156527643
• Molecular Formula: C48H61FN8O2S4
• Molecular Weight: 929.34 g/mol
• Exact Mass: 928.38
• IUPAC Name: N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide
• SMILES: CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)CCC(C)N1CCc3c(sc(NC(=O)CCNC(C)(C)C)c3-c3nc4ccccc4s3)C1)C2
• InChI: InChI=1S/C48H61FN8O2S4/c1-8-28(2)50-21-17-40(58)54-47-43(45-53-35-25-31(49)15-16-37(35)61-45)33-20-24-57(27-39(33)63-47)30(4)14-13-29(3)56-23-19-32-38(26-56)62-46(55-41(59)18-22-51-48(5,6)7)42(32)44-52-34-11-9-10-12-36(34)60-44/h9-12,15-16,25,28-30,50-51H,8,13-14,17-24,26-27H2,1-7H3,(H,54,58)(H,55,59)
• InChIKey: KEJKBQDJQDPLCM-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.34
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide?

The IUPAC name of N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide (CID 156527643) is N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide.

What is the SMILES notation for N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide?

The canonical SMILES for N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide is CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)CCC(C)N1CCc3c(sc(NC(=O)CCNC(C)(C)C)c3-c3nc4ccccc4s3)C1)C2.

What is the InChIKey of N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide?

The InChIKey is KEJKBQDJQDPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61FN8O2S4/c1-8-28(2)50-21-17-40(58)54-47-43(45-53-35-25-31(49)15-16-37(35)61-45)33-20-24-57(27-39(33)63-47)30(4)14-13-29(3)56-23-19-32-38(26-56)62-46(55-41(59)18-22-51-48(5,6)7)42(32)44-52-34-11-9-10-12-36(34)60-44/h9-12,15-16,25,28-30,50-51H,8,13-14,17-24,26-27H2,1-7H3,(H,54,58)(H,55,59).

What are the key properties of N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide?

N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide has a molecular weight of 929.34 g/mol, XLogP of 10.91, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[3-(1,3-benzothiazol-2-yl)-2-[3-(tert-butylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexan-2-yl]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide is sourced from PubChem (CID 156527643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).