N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide

C25H30N4O2S — CID 91885413

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1
InChIInChI=1S/C25H30N4O2S/c1-31-24-7-3-2-6-23(24)29-16-14-28(15-17-29)13-5-4-12-26-25(30)21-10-8-20(9-11-21)22-18-32-19-27-22/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H,26,30)
InChIKeyRGWFVVKSJUSKTE-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.15
Rot. Bonds9

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide (PubChem CID 91885413) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide
PubChem CID91885413
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1
InChIInChI=1S/C25H30N4O2S/c1-31-24-7-3-2-6-23(24)29-16-14-28(15-17-29)13-5-4-12-26-25(30)21-10-8-20(9-11-21)22-18-32-19-27-22/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H,26,30)
InChIKeyRGWFVVKSJUSKTE-UHFFFAOYSA-N
XLogP4.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide (CID 91885413) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cscn3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide?
The InChIKey is RGWFVVKSJUSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-31-24-7-3-2-6-23(24)29-16-14-28(15-17-29)13-5-4-12-26-25(30)21-10-8-20(9-11-21)22-18-32-19-27-22/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide has a molecular weight of 450.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 91885413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).