N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide

C25H26N6O5S2 — CID 11478458

IUPACN',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N(CC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1)NO
InChIInChI=1S/C25H26N6O5S2/c32-20(30-36)12-2-1-3-13-23(35)31(14-21(33)28-24-26-16-8-4-6-10-18(16)37-24)15-22(34)29-25-27-17-9-5-7-11-19(17)38-25/h4-11,36H,1-3,12-15H2,(H,30,32)(H,26,28,33)(H,27,29,34)
InChIKeyDKKBXRVSZIROLK-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.77
Rot. Bonds12

About N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide

N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide (PubChem CID 11478458) has the molecular formula C25H26N6O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide.

Molecular Properties

Compound NameN',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
PubChem CID11478458
Molecular FormulaC25H26N6O5S2
Molecular Weight554.65 g/mol
Exact Mass554.14
IUPAC NameN',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N(CC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1)NO
InChIInChI=1S/C25H26N6O5S2/c32-20(30-36)12-2-1-3-13-23(35)31(14-21(33)28-24-26-16-8-4-6-10-18(16)37-24)15-22(34)29-25-27-17-9-5-7-11-19(17)38-25/h4-11,36H,1-3,12-15H2,(H,30,32)(H,26,28,33)(H,27,29,34)
InChIKeyDKKBXRVSZIROLK-UHFFFAOYSA-N
XLogP3.77
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The IUPAC name of N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide (CID 11478458) is N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide.
What is the SMILES notation for N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The canonical SMILES for N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide is O=C(CCCCCC(=O)N(CC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1)NO.
What is the InChIKey of N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The InChIKey is DKKBXRVSZIROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S2/c32-20(30-36)12-2-1-3-13-23(35)31(14-21(33)28-24-26-16-8-4-6-10-18(16)37-24)15-22(34)29-25-27-17-9-5-7-11-19(17)38-25/h4-11,36H,1-3,12-15H2,(H,30,32)(H,26,28,33)(H,27,29,34).
What are the key properties of N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide has a molecular weight of 554.65 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide is sourced from PubChem (CID 11478458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).