N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide

C21H28N4O3S — CID 18163301

IUPACN-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2csc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C21H28N4O3S/c1-3-4-9-22-19(26)14-24-10-12-25(13-11-24)21(27)18-15-29-20(23-18)16-5-7-17(28-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26)
InChIKeyNZLRQAGVJQWBCE-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.49
Rot. Bonds8

About N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide (PubChem CID 18163301) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
PubChem CID18163301
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2csc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C21H28N4O3S/c1-3-4-9-22-19(26)14-24-10-12-25(13-11-24)21(27)18-15-29-20(23-18)16-5-7-17(28-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26)
InChIKeyNZLRQAGVJQWBCE-UHFFFAOYSA-N
XLogP2.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.49
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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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 46067858
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428969
N-butyl-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 18163217
N-butyl-2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18163262
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119644862
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 26643733
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46067944
N-(2-chlorophenyl)-2-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 39440649
(3-methoxyphenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 38047053
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46079084

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide (CID 18163301) is N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)c2csc(-c3ccc(OC)cc3)n2)CC1.
What is the InChIKey of N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is NZLRQAGVJQWBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-4-9-22-19(26)14-24-10-12-25(13-11-24)21(27)18-15-29-20(23-18)16-5-7-17(28-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26).
What are the key properties of N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 18163301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).