3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C42H48N10O2S4 — CID 137491756

About 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 137491756) has the molecular formula C42H48N10O2S4 and a molecular weight of 853.18 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 137491756
• Molecular Formula: C42H48N10O2S4
• Molecular Weight: 853.18 g/mol
• Exact Mass: 852.28
• IUPAC Name: 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: CC(C)NCCC(=O)Nc1sc2c(c1-c1nc(-c3cc(C4NCCc5c4sc(NC(=O)CCNC(C)C)c5-c4nc(-c5cccnc5)cs4)ccn3)cs1)CCNC2
• InChI: InChI=1S/C42H48N10O2S4/c1-23(2)45-16-10-33(53)51-41-35(27-8-13-44-20-32(27)57-41)39-50-31(22-56-39)29-18-25(7-14-47-29)37-38-28(9-15-48-37)36(42(58-38)52-34(54)11-17-46-24(3)4)40-49-30(21-55-40)26-6-5-12-43-19-26/h5-7,12,14,18-19,21-24,37,44-46,48H,8-11,13,15-17,20H2,1-4H3,(H,51,53)(H,52,54)
• InChIKey: SZWPFITYTCWQQR-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 157.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.18
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The IUPAC name of 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 137491756) is 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

What is the SMILES notation for 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The canonical SMILES for 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is CC(C)NCCC(=O)Nc1sc2c(c1-c1nc(-c3cc(C4NCCc5c4sc(NC(=O)CCNC(C)C)c5-c4nc(-c5cccnc5)cs4)ccn3)cs1)CCNC2.

What is the InChIKey of 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The InChIKey is SZWPFITYTCWQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O2S4/c1-23(2)45-16-10-33(53)51-41-35(27-8-13-44-20-32(27)57-41)39-50-31(22-56-39)29-18-25(7-14-47-29)37-38-28(9-15-48-37)36(42(58-38)52-34(54)11-17-46-24(3)4)40-49-30(21-55-40)26-6-5-12-43-19-26/h5-7,12,14,18-19,21-24,37,44-46,48H,8-11,13,15-17,20H2,1-4H3,(H,51,53)(H,52,54).

What are the key properties of 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 853.18 g/mol, XLogP of 7.71, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(propan-2-ylamino)-N-[3-[4-[4-[2-[3-(propan-2-ylamino)propanoylamino]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-7-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 137491756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).