2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C29H37N5O5S — CID 46882182

IUPAC2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H37N5O5S/c1-5-37-26-17-21(18-27(38-6-2)28(26)34-13-7-8-14-34)20-33-15-11-22(12-16-33)30-29-31-24-19-23(9-10-25(24)39-29)40(35,36)32(3)4/h7-10,13-14,17-19,22H,5-6,11-12,15-16,20H2,1-4H3,(H,30,31)
InChIKeyNYMPDEKHLLUZPU-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.74
Rot. Bonds11

About 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 46882182) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID46882182
Molecular FormulaC29H37N5O5S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC Name2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H37N5O5S/c1-5-37-26-17-21(18-27(38-6-2)28(26)34-13-7-8-14-34)20-33-15-11-22(12-16-33)30-29-31-24-19-23(9-10-25(24)39-29)40(35,36)32(3)4/h7-10,13-14,17-19,22H,5-6,11-12,15-16,20H2,1-4H3,(H,30,31)
InChIKeyNYMPDEKHLLUZPU-UHFFFAOYSA-N
XLogP4.74
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 46882182) is 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NYMPDEKHLLUZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-5-37-26-17-21(18-27(38-6-2)28(26)34-13-7-8-14-34)20-33-15-11-22(12-16-33)30-29-31-24-19-23(9-10-25(24)39-29)40(35,36)32(3)4/h7-10,13-14,17-19,22H,5-6,11-12,15-16,20H2,1-4H3,(H,30,31).
What are the key properties of 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 567.71 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 46882182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).