[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone

C24H29N5O2 — CID 118639736

IUPAC[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)C2(N)CC2)CCN1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1
InChIInChI=1S/C24H29N5O2/c1-16-14-28(23(31)24(25)9-10-24)11-12-29(16)22(30)18-5-3-17(4-6-18)19-7-8-21-20(13-19)26-15-27(21)2/h3-8,13,16,26H,9-12,14-15,25H2,1-2H3/t16-/m0/s1
InChIKeyMQPSSBIEDFWZMA-INIZCTEOSA-N
MW419.53 g/mol
LogP2.34
Rot. Bonds3

About [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone

[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (PubChem CID 118639736) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
PubChem CID118639736
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)C2(N)CC2)CCN1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1
InChIInChI=1S/C24H29N5O2/c1-16-14-28(23(31)24(25)9-10-24)11-12-29(16)22(30)18-5-3-17(4-6-18)19-7-8-21-20(13-19)26-15-27(21)2/h3-8,13,16,26H,9-12,14-15,25H2,1-2H3/t16-/m0/s1
InChIKeyMQPSSBIEDFWZMA-INIZCTEOSA-N
XLogP2.34
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639814
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639745
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639685
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3-dihydroindazol-5-yl)phenyl]methanone
CID 118639669
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
CID 139379691
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]methanone
CID 118639566
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethylindazol-5-yl)phenyl]methanone
CID 118621575
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone
CID 163882772
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
1-[4-[(2S)-2,4-dimethylpiperazine-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 97068187

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The IUPAC name of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (CID 118639736) is [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is C[C@H]1CN(C(=O)C2(N)CC2)CCN1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1.
What is the InChIKey of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The InChIKey is MQPSSBIEDFWZMA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-14-28(23(31)24(25)9-10-24)11-12-29(16)22(30)18-5-3-17(4-6-18)19-7-8-21-20(13-19)26-15-27(21)2/h3-8,13,16,26H,9-12,14-15,25H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is sourced from PubChem (CID 118639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).