3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane

C30H39N5OS2 — CID 145202219

About 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane

3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane (PubChem CID 145202219) has the molecular formula C30H39N5OS2 and a molecular weight of 549.81 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane.

Molecular Properties

• Compound Name: 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
• PubChem CID: 145202219
• Molecular Formula: C30H39N5OS2
• Molecular Weight: 549.81 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
• SMILES: C=CC(=C)c1ccc2sc(-c3c(NC(=O)CCNC4CC5CNCC5C4)sc4c3CCNC4)nc2c1.CC
• InChI: InChI=1S/C28H33N5OS2.C2H6/c1-3-16(2)17-4-5-23-22(12-17)32-27(35-23)26-21-6-8-29-15-24(21)36-28(26)33-25(34)7-9-31-20-10-18-13-30-14-19(18)11-20;1-2/h3-5,12,18-20,29-31H,1-2,6-11,13-15H2,(H,33,34);1-2H3
• InChIKey: OEVDETNPMBMWGP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 78.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.81
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?

The IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane (CID 145202219) is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane.

What is the SMILES notation for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?

The canonical SMILES for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane is C=CC(=C)c1ccc2sc(-c3c(NC(=O)CCNC4CC5CNCC5C4)sc4c3CCNC4)nc2c1.CC.

What is the InChIKey of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?

The InChIKey is OEVDETNPMBMWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS2.C2H6/c1-3-16(2)17-4-5-23-22(12-17)32-27(35-23)26-21-6-8-29-15-24(21)36-28(26)33-25(34)7-9-31-20-10-18-13-30-14-19(18)11-20;1-2/h3-5,12,18-20,29-31H,1-2,6-11,13-15H2,(H,33,34);1-2H3.

What are the key properties of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?

3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane has a molecular weight of 549.81 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane is sourced from PubChem (CID 145202219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).