[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

C28H37N5O — CID 124809312

IUPAC[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1
InChIInChI=1S/C28H37N5O/c1-21(2)22-10-12-24(13-11-22)32-15-17-33(18-16-32)28(34)23-7-6-14-31(19-23)20-27-29-25-8-4-5-9-26(25)30(27)3/h4-5,8-13,21,23H,6-7,14-20H2,1-3H3/t23-/m0/s1
InChIKeyMQKXBDCSRVHXFZ-QHCPKHFHSA-N
MW459.64 g/mol
LogP4.26
Rot. Bonds5

About [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (PubChem CID 124809312) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
PubChem CID124809312
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1
InChIInChI=1S/C28H37N5O/c1-21(2)22-10-12-24(13-11-22)32-15-17-33(18-16-32)28(34)23-7-6-14-31(19-23)20-27-29-25-8-4-5-9-26(25)30(27)3/h4-5,8-13,21,23H,6-7,14-20H2,1-3H3/t23-/m0/s1
InChIKeyMQKXBDCSRVHXFZ-QHCPKHFHSA-N
XLogP4.26
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124803223
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124915363
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124815112
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124785355
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124808962
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124820810
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124805083
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (CID 124809312) is [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is CC(C)c1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1.
What is the InChIKey of [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is MQKXBDCSRVHXFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N5O/c1-21(2)22-10-12-24(13-11-22)32-15-17-33(18-16-32)28(34)23-7-6-14-31(19-23)20-27-29-25-8-4-5-9-26(25)30(27)3/h4-5,8-13,21,23H,6-7,14-20H2,1-3H3/t23-/m0/s1.
What are the key properties of [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 459.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124809312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).