4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide

C24H22N4O2S — CID 70094363

IUPAC4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(=O)c2nc3ccccc3s2)c2ccc(CN)cc2)ccc1N
InChIInChI=1S/C24H22N4O2S/c1-14-12-17(10-11-18(14)26)23(30)28-21(16-8-6-15(13-25)7-9-16)22(29)24-27-19-4-2-3-5-20(19)31-24/h2-12,21H,13,25-26H2,1H3,(H,28,30)
InChIKeyUXEALKAAQUDSNN-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.00
Rot. Bonds6

About 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide

4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide (PubChem CID 70094363) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide
PubChem CID70094363
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C(=O)c2nc3ccccc3s2)c2ccc(CN)cc2)ccc1N
InChIInChI=1S/C24H22N4O2S/c1-14-12-17(10-11-18(14)26)23(30)28-21(16-8-6-15(13-25)7-9-16)22(29)24-27-19-4-2-3-5-20(19)31-24/h2-12,21H,13,25-26H2,1H3,(H,28,30)
InChIKeyUXEALKAAQUDSNN-UHFFFAOYSA-N
XLogP4.00
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 70124968
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70095685
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
CID 70095229
2-[(2S)-2-acetamidopropanoyl]-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 70097217
N-[1-[4-(aminomethyl)phenyl]-2-[6-(benzylsulfonylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]acetamide
CID 70097160
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70096877
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
4-amino-3-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81361437
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide (CID 70094363) is 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide is Cc1cc(C(=O)NC(C(=O)c2nc3ccccc3s2)c2ccc(CN)cc2)ccc1N.
What is the InChIKey of 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide?
The InChIKey is UXEALKAAQUDSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-14-12-17(10-11-18(14)26)23(30)28-21(16-8-6-15(13-25)7-9-16)22(29)24-27-19-4-2-3-5-20(19)31-24/h2-12,21H,13,25-26H2,1H3,(H,28,30).
What are the key properties of 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide?
4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 70094363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).