N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride

C28H31ClN6OS — CID 45259396

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C28H30N6OS.ClH/c35-28(22-12-14-24(15-13-22)31-30-23-8-2-1-3-9-23)29-16-6-7-17-33-18-20-34(21-19-33)27-25-10-4-5-11-26(25)36-32-27;/h1-5,8-15H,6-7,16-21H2,(H,29,35);1H/b31-30+;
InChIKeyVVQXEXJBCQKOJF-FJISBNMDSA-N
MW535.12 g/mol
LogP6.47
Rot. Bonds9

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride (PubChem CID 45259396) has the molecular formula C28H31ClN6OS and a molecular weight of 535.12 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride
PubChem CID45259396
Molecular FormulaC28H31ClN6OS
Molecular Weight535.12 g/mol
Exact Mass534.20
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C28H30N6OS.ClH/c35-28(22-12-14-24(15-13-22)31-30-23-8-2-1-3-9-23)29-16-6-7-17-33-18-20-34(21-19-33)27-25-10-4-5-11-26(25)36-32-27;/h1-5,8-15H,6-7,16-21H2,(H,29,35);1H/b31-30+;
InChIKeyVVQXEXJBCQKOJF-FJISBNMDSA-N
XLogP6.47
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.12
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride (CID 45259396) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride?
The InChIKey is VVQXEXJBCQKOJF-FJISBNMDSA-N. The full InChI is InChI=1S/C28H30N6OS.ClH/c35-28(22-12-14-24(15-13-22)31-30-23-8-2-1-3-9-23)29-16-6-7-17-33-18-20-34(21-19-33)27-25-10-4-5-11-26(25)36-32-27;/h1-5,8-15H,6-7,16-21H2,(H,29,35);1H/b31-30+;.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride has a molecular weight of 535.12 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-phenyldiazenylbenzamide;hydrochloride is sourced from PubChem (CID 45259396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).