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

C23H30ClN5OS — CID 45259378

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIInChI=1S/C23H29N5OS.ClH/c1-17-7-6-9-19(21(17)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-18-8-2-3-10-20(18)30-26-22;/h2-3,6-10H,4-5,11-16,24H2,1H3,(H,25,29);1H
InChIKeyPEWJXRVESBWGKJ-UHFFFAOYSA-N
MW460.05 g/mol
LogP3.94
Rot. Bonds7

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride (PubChem CID 45259378) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride
PubChem CID45259378
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIInChI=1S/C23H29N5OS.ClH/c1-17-7-6-9-19(21(17)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-18-8-2-3-10-20(18)30-26-22;/h2-3,6-10H,4-5,11-16,24H2,1H3,(H,25,29);1H
InChIKeyPEWJXRVESBWGKJ-UHFFFAOYSA-N
XLogP3.94
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride with MolForge

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Related Compounds

Ziprasidone Impurity 10
CID 10150465
5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-3,3-dimethyl-1,3-dihydro-indol-2-one
CID 10669085
5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-1,3-dihydro-indol-2-one
CID 10692136
1192U90
CID 127912
8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 10367367
8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 10432760
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
3-Amino-benzo[b]thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10576148
8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 44404437
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
CID 45259379
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
CID 45263972

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride (CID 45259378) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride?
The InChIKey is PEWJXRVESBWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.ClH/c1-17-7-6-9-19(21(17)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-18-8-2-3-10-20(18)30-26-22;/h2-3,6-10H,4-5,11-16,24H2,1H3,(H,25,29);1H.
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride has a molecular weight of 460.05 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 45259378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).