N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide

C18H19N3OS — CID 143285435

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCNc1nsc2ccccc12
InChIInChI=1S/C18H19N3OS/c22-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18-15-8-4-5-9-16(15)23-21-18/h1-9H,10-13H2,(H,19,22)(H,20,21)
InChIKeyPSVCUHIOBRHTKC-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.46
Rot. Bonds7

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide (PubChem CID 143285435) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
PubChem CID143285435
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCNc1nsc2ccccc12
InChIInChI=1S/C18H19N3OS/c22-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18-15-8-4-5-9-16(15)23-21-18/h1-9H,10-13H2,(H,19,22)(H,20,21)
InChIKeyPSVCUHIOBRHTKC-UHFFFAOYSA-N
XLogP3.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 57453277
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
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]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[2-(3-phenylpropanoylamino)ethyl]cyclopropanecarboxamide
CID 51165684
N-[(6-methyl-3-pyridinyl)methyl]-3-phenylpropanamide
CID 47038622
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide (CID 143285435) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCNc1nsc2ccccc12.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide?
The InChIKey is PSVCUHIOBRHTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18-15-8-4-5-9-16(15)23-21-18/h1-9H,10-13H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide has a molecular weight of 325.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 143285435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).