N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide

C22H23N5O2S — CID 145422806

IUPACN-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNCc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C22H23N5O2S/c1-15-12-16(27-29-15)14-30-20-9-5-2-6-17(20)22(28)24-11-10-23-13-21-25-18-7-3-4-8-19(18)26-21/h2-9,12,23H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyOLNNOSBYXNFIPJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.67
Rot. Bonds9

About N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide

N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide (PubChem CID 145422806) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
PubChem CID145422806
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNCc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C22H23N5O2S/c1-15-12-16(27-29-15)14-30-20-9-5-2-6-17(20)22(28)24-11-10-23-13-21-25-18-7-3-4-8-19(18)26-21/h2-9,12,23H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyOLNNOSBYXNFIPJ-UHFFFAOYSA-N
XLogP3.67
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 138603051
N-[(3-chlorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
CID 9402059
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 21008933
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-methylsulfanylbenzamide
CID 134018137
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
N-[4-(1H-benzimidazol-2-ylmethylamino)butyl]acetamide
CID 126714287
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511249
N-(1H-benzimidazol-2-ylmethyl)-2-methylfuran-3-carboxamide
CID 5297506
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide (CID 145422806) is N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNCc2nc3ccccc3[nH]2)no1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is OLNNOSBYXNFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-12-16(27-29-15)14-30-20-9-5-2-6-17(20)22(28)24-11-10-23-13-21-25-18-7-3-4-8-19(18)26-21/h2-9,12,23H,10-11,13-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide?
N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 421.53 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 145422806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).