4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide

C23H26N4O3S — CID 56568081

IUPAC4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3cccc(OCc4cscn4)c3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-21-7-5-18(6-8-21)14-26-9-11-27(12-10-26)23(28)25-19-3-2-4-22(13-19)30-15-20-16-31-17-24-20/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyBAKUBPCTFKYYHO-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.08
Rot. Bonds7

About 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide

4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 56568081) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
PubChem CID56568081
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3cccc(OCc4cscn4)c3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-21-7-5-18(6-8-21)14-26-9-11-27(12-10-26)23(28)25-19-3-2-4-22(13-19)30-15-20-16-31-17-24-20/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyBAKUBPCTFKYYHO-UHFFFAOYSA-N
XLogP4.08
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide (CID 56568081) is 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)Nc3cccc(OCc4cscn4)c3)CC2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is BAKUBPCTFKYYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-21-7-5-18(6-8-21)14-26-9-11-27(12-10-26)23(28)25-19-3-2-4-22(13-19)30-15-20-16-31-17-24-20/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,25,28).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 56568081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).