N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide

C23H28N4O2S — CID 10574357

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-29-19-10-8-18(9-11-19)23(28)24-12-4-5-13-26-14-16-27(17-15-26)22-20-6-2-3-7-21(20)30-25-22/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,28)
InChIKeyVXLUVYTVEUVNBU-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.64
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide (PubChem CID 10574357) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide
PubChem CID10574357
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-29-19-10-8-18(9-11-19)23(28)24-12-4-5-13-26-14-16-27(17-15-26)22-20-6-2-3-7-21(20)30-25-22/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,28)
InChIKeyVXLUVYTVEUVNBU-UHFFFAOYSA-N
XLogP3.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxybenzamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide (CID 10574357) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide?
The InChIKey is VXLUVYTVEUVNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-29-19-10-8-18(9-11-19)23(28)24-12-4-5-13-26-14-16-27(17-15-26)22-20-6-2-3-7-21(20)30-25-22/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,28).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide has a molecular weight of 424.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxybenzamide is sourced from PubChem (CID 10574357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).