tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C26H31N5O4S — CID 175819188

About tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175819188) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175819188
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccsc4[nH]3)n(C)c12
• InChI: InChI=1S/C26H31N5O4S/c1-26(2,3)35-25(33)27-17-7-6-9-31(14-17)24(32)16-12-18-21(20(13-16)34-5)30(4)22(28-18)19-11-15-8-10-36-23(15)29-19/h8,10-13,17,29H,6-7,9,14H2,1-5H3,(H,27,33)
• InChIKey: CKBXOZBJELUDNA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 175819188) is tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccsc4[nH]3)n(C)c12.

What is the InChIKey of tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is CKBXOZBJELUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-26(2,3)35-25(33)27-17-7-6-9-31(14-17)24(32)16-12-18-21(20(13-16)34-5)30(4)22(28-18)19-11-15-8-10-36-23(15)29-19/h8,10-13,17,29H,6-7,9,14H2,1-5H3,(H,27,33).

What are the key properties of tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 509.63 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-methoxy-1-methyl-2-(6H-thieno[2,3-b]pyrrol-5-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175819188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).