N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C21H21N5O5S — CID 108743869

IUPACN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)COc4ccc([N+](=O)[O-])cc4)sc3c2)CC1
InChIInChI=1S/C21H21N5O5S/c1-24-8-10-25(11-9-24)20(28)14-2-7-17-18(12-14)32-21(22-17)23-19(27)13-31-16-5-3-15(4-6-16)26(29)30/h2-7,12H,8-11,13H2,1H3,(H,22,23,27)
InChIKeyZSFIWPLUTSZEOT-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.61
Rot. Bonds6

About N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 108743869) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID108743869
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)COc4ccc([N+](=O)[O-])cc4)sc3c2)CC1
InChIInChI=1S/C21H21N5O5S/c1-24-8-10-25(11-9-24)20(28)14-2-7-17-18(12-14)32-21(22-17)23-19(27)13-31-16-5-3-15(4-6-16)26(29)30/h2-7,12H,8-11,13H2,1H3,(H,22,23,27)
InChIKeyZSFIWPLUTSZEOT-UHFFFAOYSA-N
XLogP2.61
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 108743869) is N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide is CN1CCN(C(=O)c2ccc3nc(NC(=O)COc4ccc([N+](=O)[O-])cc4)sc3c2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is ZSFIWPLUTSZEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-24-8-10-25(11-9-24)20(28)14-2-7-17-18(12-14)32-21(22-17)23-19(27)13-31-16-5-3-15(4-6-16)26(29)30/h2-7,12H,8-11,13H2,1H3,(H,22,23,27).
What are the key properties of N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 455.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 108743869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).