methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate

C22H22N4O4S — CID 41114977

IUPACmethyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-30-20(28)13-18-21(29)23-11-12-25(18)19(27)14-31-22-24-16-9-5-6-10-17(16)26(22)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyKQHAPICARRYMCU-SFHVURJKSA-N
MW438.51 g/mol
LogP2.01
Rot. Bonds6

About methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate

methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate (PubChem CID 41114977) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
PubChem CID41114977
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-30-20(28)13-18-21(29)23-11-12-25(18)19(27)14-31-22-24-16-9-5-6-10-17(16)26(22)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyKQHAPICARRYMCU-SFHVURJKSA-N
XLogP2.01
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 2445703
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 7859863
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 29158977
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 135931321
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
methyl 2-[3-oxo-1-[2-(2-propoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005060
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate (CID 41114977) is methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate?
The InChIKey is KQHAPICARRYMCU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-30-20(28)13-18-21(29)23-11-12-25(18)19(27)14-31-22-24-16-9-5-6-10-17(16)26(22)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,23,29)/t18-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate?
methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate has a molecular weight of 438.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 41114977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).