N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid

C23H29N5O5S2 — CID 71780557

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3nc4ccccc4s3)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N5OS2.C2H2O4/c1-21(2,3)17-14-28-19(23-17)13-26-10-8-25(9-11-26)12-18(27)24-20-22-15-6-4-5-7-16(15)29-20;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,22,24,27);(H,3,4)(H,5,6)
InChIKeyMOJVRUCYGVKNGR-UHFFFAOYSA-N
MW519.65 g/mol
LogP2.96
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid

N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid (PubChem CID 71780557) has the molecular formula C23H29N5O5S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
PubChem CID71780557
Molecular FormulaC23H29N5O5S2
Molecular Weight519.65 g/mol
Exact Mass519.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3nc4ccccc4s3)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N5OS2.C2H2O4/c1-21(2,3)17-14-28-19(23-17)13-26-10-8-25(9-11-26)12-18(27)24-20-22-15-6-4-5-7-16(15)29-20;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,22,24,27);(H,3,4)(H,5,6)
InChIKeyMOJVRUCYGVKNGR-UHFFFAOYSA-N
XLogP2.96
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 30486093
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid
CID 71780553
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 30485980
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 71780680
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166
N-(1,3-benzothiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
CID 160746986
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 30486272
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30486261
N-(1,3-benzothiazol-2-yl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 51435714
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid (CID 71780557) is N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid is CC(C)(C)c1csc(CN2CCN(CC(=O)Nc3nc4ccccc4s3)CC2)n1.O=C(O)C(=O)O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid?
The InChIKey is MOJVRUCYGVKNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2.C2H2O4/c1-21(2,3)17-14-28-19(23-17)13-26-10-8-25(9-11-26)12-18(27)24-20-22-15-6-4-5-7-16(15)29-20;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,22,24,27);(H,3,4)(H,5,6).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid?
N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid has a molecular weight of 519.65 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid is sourced from PubChem (CID 71780557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).