[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone

C24H25N5O2S — CID 138603051

IUPAC[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)no1
InChIInChI=1S/C24H25N5O2S/c1-17-14-18(27-31-17)16-32-22-9-5-2-6-19(22)24(30)29-12-10-28(11-13-29)15-23-25-20-7-3-4-8-21(20)26-23/h2-9,14H,10-13,15-16H2,1H3,(H,25,26)
InChIKeyCPEJODXWWVKNLL-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.11
Rot. Bonds6

About [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone (PubChem CID 138603051) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
PubChem CID138603051
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
SMILESCc1cc(CSc2ccccc2C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)no1
InChIInChI=1S/C24H25N5O2S/c1-17-14-18(27-31-17)16-32-22-9-5-2-6-19(22)24(30)29-12-10-28(11-13-29)15-23-25-20-7-3-4-8-21(20)26-23/h2-9,14H,10-13,15-16H2,1H3,(H,25,26)
InChIKeyCPEJODXWWVKNLL-UHFFFAOYSA-N
XLogP4.11
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4-ethylpiperazin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 145422783
N-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
CID 145422806
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
[4-(4-chlorophenoxy)piperidin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 166338951
N-(2-chloro-4-methylphenyl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide
CID 138603015
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(3-ethyl-4-pyridinyl)methanone
CID 86806429
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 35349967
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 30688147
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34563641
1-[4-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 36708662

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone (CID 138603051) is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone is Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)no1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is CPEJODXWWVKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-14-18(27-31-17)16-32-22-9-5-2-6-19(22)24(30)29-12-10-28(11-13-29)15-23-25-20-7-3-4-8-21(20)26-23/h2-9,14H,10-13,15-16H2,1H3,(H,25,26).
What are the key properties of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone?
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 447.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 138603051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).