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

C23H30ClN5O2S — CID 45259384

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIInChI=1S/C23H29N5O2S.ClH/c1-30-19-9-6-8-18(21(19)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-17-7-2-3-10-20(17)31-26-22;/h2-3,6-10H,4-5,11-16,24H2,1H3,(H,25,29);1H
InChIKeyYMXAFENMMVUVOG-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.64
Rot. Bonds8

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride (PubChem CID 45259384) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride
PubChem CID45259384
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIInChI=1S/C23H29N5O2S.ClH/c1-30-19-9-6-8-18(21(19)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-17-7-2-3-10-20(17)31-26-22;/h2-3,6-10H,4-5,11-16,24H2,1H3,(H,25,29);1H
InChIKeyYMXAFENMMVUVOG-UHFFFAOYSA-N
XLogP3.64
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride (CID 45259384) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride is COc1cccc(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-methoxybenzamide;hydrochloride?
The InChIKey is YMXAFENMMVUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.ClH/c1-30-19-9-6-8-18(21(19)24)23(29)25-11-4-5-12-27-13-15-28(16-14-27)22-17-7-2-3-10-20(17)31-26-22;/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-methoxybenzamide;hydrochloride?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride has a molecular weight of 476.05 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxybenzamide;hydrochloride is sourced from PubChem (CID 45259384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).