N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide

C22H26N4O4S — CID 30464338

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-28-19-6-5-16(12-20(19)29-2)13-23-22(27)26-9-7-25(8-10-26)14-21-24-17(15-31-21)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyJKSATTKKEZOBMG-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.45
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 30464338) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
PubChem CID30464338
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-28-19-6-5-16(12-20(19)29-2)13-23-22(27)26-9-7-25(8-10-26)14-21-24-17(15-31-21)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyJKSATTKKEZOBMG-UHFFFAOYSA-N
XLogP3.45
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide (CID 30464338) is N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is JKSATTKKEZOBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-28-19-6-5-16(12-20(19)29-2)13-23-22(27)26-9-7-25(8-10-26)14-21-24-17(15-31-21)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 30464338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).