propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C29H38N4O2S — CID 67322723

IUPACpropan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(C)s1
InChIInChI=1S/C29H38N4O2S/c1-5-31(21-26-13-8-23(4)36-26)19-24-9-11-25(12-10-24)20-32-15-17-33(18-16-32)28-27(7-6-14-30-28)29(34)35-22(2)3/h6-14,22H,5,15-21H2,1-4H3
InChIKeyUMRPVEGYUZQCHA-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.36
Rot. Bonds10

About propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322723) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322723
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Namepropan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(C)s1
InChIInChI=1S/C29H38N4O2S/c1-5-31(21-26-13-8-23(4)36-26)19-24-9-11-25(12-10-24)20-32-15-17-33(18-16-32)28-27(7-6-14-30-28)29(34)35-22(2)3/h6-14,22H,5,15-21H2,1-4H3
InChIKeyUMRPVEGYUZQCHA-UHFFFAOYSA-N
XLogP5.36
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322723) is propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1ccc(C)s1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UMRPVEGYUZQCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-5-31(21-26-13-8-23(4)36-26)19-24-9-11-25(12-10-24)20-32-15-17-33(18-16-32)28-27(7-6-14-30-28)29(34)35-22(2)3/h6-14,22H,5,15-21H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 506.72 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).