N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide

C19H22N4O3S — CID 87461413

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide
SMILESCC(c1ccccc1)[N+]([O-])(NCCCNc1nsc2ccccc12)C(=O)O
InChIInChI=1S/C19H22N4O3S/c1-14(15-8-3-2-4-9-15)23(26,19(24)25)21-13-7-12-20-18-16-10-5-6-11-17(16)27-22-18/h2-6,8-11,14,21H,7,12-13H2,1H3,(H,20,22)(H,24,25)
InChIKeyWUCROYZMORKALA-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.36
Rot. Bonds8

About N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide

N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide (PubChem CID 87461413) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide
PubChem CID87461413
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide
SMILESCC(c1ccccc1)[N+]([O-])(NCCCNc1nsc2ccccc12)C(=O)O
InChIInChI=1S/C19H22N4O3S/c1-14(15-8-3-2-4-9-15)23(26,19(24)25)21-13-7-12-20-18-16-10-5-6-11-17(16)27-22-18/h2-6,8-11,14,21H,7,12-13H2,1H3,(H,20,22)(H,24,25)
InChIKeyWUCROYZMORKALA-UHFFFAOYSA-N
XLogP4.36
TPSA97.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide (CID 87461413) is N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide is CC(c1ccccc1)[N+]([O-])(NCCCNc1nsc2ccccc12)C(=O)O.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide?
The InChIKey is WUCROYZMORKALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-14(15-8-3-2-4-9-15)23(26,19(24)25)21-13-7-12-20-18-16-10-5-6-11-17(16)27-22-18/h2-6,8-11,14,21H,7,12-13H2,1H3,(H,20,22)(H,24,25).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide?
N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide has a molecular weight of 386.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide is sourced from PubChem (CID 87461413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).