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

C23H29N5O2S — CID 10599194

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N
InChIInChI=1S/C23H29N5O2S/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)
InChIKeyMDAWBIVBCZPWJB-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.22
Rot. Bonds8

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide (PubChem CID 10599194) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
PubChem CID10599194
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N
InChIInChI=1S/C23H29N5O2S/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)
InChIKeyMDAWBIVBCZPWJB-UHFFFAOYSA-N
XLogP3.22
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.22
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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Related Compounds

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
CID 10506005
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 45259400
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
2-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 47029114
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407
2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 67835617
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585

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?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide (CID 10599194) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide?
The InChIKey is MDAWBIVBCZPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/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).
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide has a molecular weight of 439.59 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 10599194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).