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

C20H26ClN5O3S — CID 46169370

IUPAC2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-29-12-4-7-22-18(27)13-25-8-10-26(11-9-25)19(28)17-14-30-20(24-17)23-16-6-3-2-5-15(16)21/h2-3,5-6,14H,4,7-13H2,1H3,(H,22,27)(H,23,24)
InChIKeyQTCNOYMORIDGPA-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.45
Rot. Bonds9

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

2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 46169370) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID46169370
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-29-12-4-7-22-18(27)13-25-8-10-26(11-9-25)19(28)17-14-30-20(24-17)23-16-6-3-2-5-15(16)21/h2-3,5-6,14H,4,7-13H2,1H3,(H,22,27)(H,23,24)
InChIKeyQTCNOYMORIDGPA-UHFFFAOYSA-N
XLogP2.45
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 42876951
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428969
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46079084
2-[4-[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 46079107
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 42875366
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42875371
N-(3-methoxypropyl)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 3471851
2-[4-[2-(2,4-dichloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 42876966
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2-(2-chloroanilino)-1,3-thiazole-4-carboxamide
CID 83279349
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 46169370) is 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is QTCNOYMORIDGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-29-12-4-7-22-18(27)13-25-8-10-26(11-9-25)19(28)17-14-30-20(24-17)23-16-6-3-2-5-15(16)21/h2-3,5-6,14H,4,7-13H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 451.98 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 46169370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).