N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C22H20FN3OS2 — CID 41262299

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FN3OS2/c1-28-14-20-24-17-5-2-3-6-18(17)26(20)13-21(27)25-22(19-7-4-12-29-19)15-8-10-16(23)11-9-15/h2-12,22H,13-14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyMADLUWURPODEFP-QFIPXVFZSA-N
MW425.55 g/mol
LogP5.01
Rot. Bonds7

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 41262299) has the molecular formula C22H20FN3OS2 and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID41262299
Molecular FormulaC22H20FN3OS2
Molecular Weight425.55 g/mol
Exact Mass425.10
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FN3OS2/c1-28-14-20-24-17-5-2-3-6-18(17)26(20)13-21(27)25-22(19-7-4-12-29-19)15-8-10-16(23)11-9-15/h2-12,22H,13-14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyMADLUWURPODEFP-QFIPXVFZSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9006598
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47016427
N-[(2-fluorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097813
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25350284
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40673730
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
2-(2-methylbenzimidazol-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7755575

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 41262299) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is MADLUWURPODEFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN3OS2/c1-28-14-20-24-17-5-2-3-6-18(17)26(20)13-21(27)25-22(19-7-4-12-29-19)15-8-10-16(23)11-9-15/h2-12,22H,13-14H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 425.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 41262299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).