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

C23H29ClN4O2S — CID 45263962

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C23H28N4O2S.ClH/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);1H
InChIKeyRDJLUBNFHWKGID-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.06
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride (PubChem CID 45263962) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride
PubChem CID45263962
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C23H28N4O2S.ClH/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);1H
InChIKeyRDJLUBNFHWKGID-UHFFFAOYSA-N
XLogP4.06
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.06
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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Related Compounds

N-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]furan-2-carboxamide
CID 134154943
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride
CID 45259384
4-(1,2-benzisothiazol-3-ylcarbonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 16011696
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride
CID 45259376
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
CID 127049864
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
CID 127049865
6-Methoxy-3-piperazin-1-yl-1,2-benzothiazole
CID 13669285
5-acetyl-N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
CID 86342265
7-[3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339852
1-[4-(6-Methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
CID 16649042
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-4-(trifluoromethoxy)benzamide
CID 21963229

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride (CID 45263962) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride?
The InChIKey is RDJLUBNFHWKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.ClH/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);1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride has a molecular weight of 461.03 g/mol, XLogP of 4.06, 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;hydrochloride is sourced from PubChem (CID 45263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).