N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide

C28H31N5OS — CID 57436332

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N5OS/c34-28(30-14-13-29-27-25-11-4-5-12-26(25)35-31-27)24-10-6-9-23(19-24)21-33-17-15-32(16-18-33)20-22-7-2-1-3-8-22/h1-12,19H,13-18,20-21H2,(H,29,31)(H,30,34)
InChIKeyRFJRFKYYMRQHKG-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.46
Rot. Bonds9

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide (PubChem CID 57436332) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
PubChem CID57436332
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N5OS/c34-28(30-14-13-29-27-25-11-4-5-12-26(25)35-31-27)24-10-6-9-23(19-24)21-33-17-15-32(16-18-33)20-22-7-2-1-3-8-22/h1-12,19H,13-18,20-21H2,(H,29,31)(H,30,34)
InChIKeyRFJRFKYYMRQHKG-UHFFFAOYSA-N
XLogP4.46
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 11854994
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[2-(methylamino)ethyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119503445
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
N-[2-(ethylamino)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119507486
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide
CID 57436459
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide (CID 57436332) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide is O=C(NCCNc1nsc2ccccc12)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide?
The InChIKey is RFJRFKYYMRQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c34-28(30-14-13-29-27-25-11-4-5-12-26(25)35-31-27)24-10-6-9-23(19-24)21-33-17-15-32(16-18-33)20-22-7-2-1-3-8-22/h1-12,19H,13-18,20-21H2,(H,29,31)(H,30,34).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide has a molecular weight of 485.66 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 57436332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).