N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide

C26H33N5OS — CID 11619615

IUPACN,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(NCc3nccs3)c2)N2CCNCC2)cc1
InChIInChI=1S/C26H33N5OS/c1-3-30(4-2)26(32)21-10-8-20(9-11-21)25(31-15-12-27-13-16-31)22-6-5-7-23(18-22)29-19-24-28-14-17-33-24/h5-11,14,17-18,25,27,29H,3-4,12-13,15-16,19H2,1-2H3
InChIKeyQVLBWGGPFZZQMG-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.23
Rot. Bonds9

About N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide

N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide (PubChem CID 11619615) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide
PubChem CID11619615
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC NameN,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(NCc3nccs3)c2)N2CCNCC2)cc1
InChIInChI=1S/C26H33N5OS/c1-3-30(4-2)26(32)21-10-8-20(9-11-21)25(31-15-12-27-13-16-31)22-6-5-7-23(18-22)29-19-24-28-14-17-33-24/h5-11,14,17-18,25,27,29H,3-4,12-13,15-16,19H2,1-2H3
InChIKeyQVLBWGGPFZZQMG-UHFFFAOYSA-N
XLogP4.23
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide (CID 11619615) is N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2cccc(NCc3nccs3)c2)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide?
The InChIKey is QVLBWGGPFZZQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-3-30(4-2)26(32)21-10-8-20(9-11-21)25(31-15-12-27-13-16-31)22-6-5-7-23(18-22)29-19-24-28-14-17-33-24/h5-11,14,17-18,25,27,29H,3-4,12-13,15-16,19H2,1-2H3.
What are the key properties of N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide?
N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide has a molecular weight of 463.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[piperazin-1-yl-[3-(1,3-thiazol-2-ylmethylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 11619615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).