(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C22H23F2N3O3S — CID 43020818

IUPAC(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(CCSC)c2nc3ccccc3[nH]2)c1OC(F)F
InChIInChI=1S/C22H23F2N3O3S/c1-29-18-9-5-6-14(20(18)30-22(23)24)10-11-19(28)25-17(12-13-31-2)21-26-15-7-3-4-8-16(15)27-21/h3-11,17,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/b11-10+
InChIKeyULYUIKIUFUNWOP-ZHACJKMWSA-N
MW447.51 g/mol
LogP4.80
Rot. Bonds10

About (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 43020818) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID43020818
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(CCSC)c2nc3ccccc3[nH]2)c1OC(F)F
InChIInChI=1S/C22H23F2N3O3S/c1-29-18-9-5-6-14(20(18)30-22(23)24)10-11-19(28)25-17(12-13-31-2)21-26-15-7-3-4-8-16(15)27-21/h3-11,17,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/b11-10+
InChIKeyULYUIKIUFUNWOP-ZHACJKMWSA-N
XLogP4.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46542622
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55380893

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 43020818) is (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NC(CCSC)c2nc3ccccc3[nH]2)c1OC(F)F.
What is the InChIKey of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is ULYUIKIUFUNWOP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-29-18-9-5-6-14(20(18)30-22(23)24)10-11-19(28)25-17(12-13-31-2)21-26-15-7-3-4-8-16(15)27-21/h3-11,17,22H,12-13H2,1-2H3,(H,25,28)(H,26,27)/b11-10+.
What are the key properties of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 447.51 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 43020818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).