[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane

C32H46N6O2S — CID 153402099

About [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane

[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane (PubChem CID 153402099) has the molecular formula C32H46N6O2S and a molecular weight of 578.83 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane.

Molecular Properties

• Compound Name: [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane
• PubChem CID: 153402099
• Molecular Formula: C32H46N6O2S
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.34
• IUPAC Name: [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane
• SMILES: C.CN.COc1cc(C(=O)N2CCCCC2)cc2nc(-c3cc4scc(C5CCNCC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C30H37N5O2S.CH5N.CH4/c1-33-28-23(14-21(15-25(28)37-2)30(36)34-12-4-3-5-13-34)32-29(33)24-16-26-27(35(24)17-19-6-7-19)22(18-38-26)20-8-10-31-11-9-20;1-2;/h14-16,18-20,31H,3-13,17H2,1-2H3;2H2,1H3;1H4
• InChIKey: GOTVCQZWANOFAG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 90.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane?

The IUPAC name of [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane (CID 153402099) is [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane.

What is the SMILES notation for [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane?

The canonical SMILES for [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane is C.CN.COc1cc(C(=O)N2CCCCC2)cc2nc(-c3cc4scc(C5CCNCC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane?

The InChIKey is GOTVCQZWANOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S.CH5N.CH4/c1-33-28-23(14-21(15-25(28)37-2)30(36)34-12-4-3-5-13-34)32-29(33)24-16-26-27(35(24)17-19-6-7-19)22(18-38-26)20-8-10-31-11-9-20;1-2;/h14-16,18-20,31H,3-13,17H2,1-2H3;2H2,1H3;1H4.

What are the key properties of [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane?

[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane has a molecular weight of 578.83 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-piperidin-1-ylmethanone;methanamine;methane is sourced from PubChem (CID 153402099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).