(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one

C20H23N3O2S — CID 169324664

IUPAC(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
SMILESCOCCCN(c1ccccc1)[C@@H](C)C(=O)c1nccn1-c1cccs1
InChIInChI=1S/C20H23N3O2S/c1-16(22(12-7-14-25-2)17-8-4-3-5-9-17)19(24)20-21-11-13-23(20)18-10-6-15-26-18/h3-6,8-11,13,15-16H,7,12,14H2,1-2H3/t16-/m0/s1
InChIKeyVCHRIMZKQBPTDZ-INIZCTEOSA-N
MW369.49 g/mol
LogP4.05
Rot. Bonds9

About (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one

(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one (PubChem CID 169324664) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
PubChem CID169324664
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
SMILESCOCCCN(c1ccccc1)[C@@H](C)C(=O)c1nccn1-c1cccs1
InChIInChI=1S/C20H23N3O2S/c1-16(22(12-7-14-25-2)17-8-4-3-5-9-17)19(24)20-21-11-13-23(20)18-10-6-15-26-18/h3-6,8-11,13,15-16H,7,12,14H2,1-2H3/t16-/m0/s1
InChIKeyVCHRIMZKQBPTDZ-INIZCTEOSA-N
XLogP4.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one
CID 169324638
(2S)-2-(N,4-dimethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
CID 169324654
2-phenyl-1-(1-thiophen-2-ylimidazol-2-yl)ethanone
CID 164687398
(2S)-2-phenyl-1-(1-phenylimidazol-2-yl)-3-(N-propan-2-ylanilino)propan-1-one
CID 134955085
2-[acetyl(3-methoxypropyl)amino]-N-methyl-N-phenylacetamide
CID 113160082
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 3533189
N-benzyl-N-(2-methoxyethyl)-4-thiophen-2-ylbutanamide
CID 78781430
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 24713399
2-(N-benzylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300297
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42776844
2-[2-methoxyethyl-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]amino]acetic acid
CID 79270902
1-(3-methoxypropyl)-3-phenyl-1-(1-pyridin-4-ylethyl)urea
CID 4070233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The IUPAC name of (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one (CID 169324664) is (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one is COCCCN(c1ccccc1)[C@@H](C)C(=O)c1nccn1-c1cccs1.
What is the InChIKey of (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The InChIKey is VCHRIMZKQBPTDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-16(22(12-7-14-25-2)17-8-4-3-5-9-17)19(24)20-21-11-13-23(20)18-10-6-15-26-18/h3-6,8-11,13,15-16H,7,12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
(2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one has a molecular weight of 369.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(3-methoxypropyl)anilino]-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 169324664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).