1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

C18H31N5O — CID 124997724

IUPAC1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)CN3CCN(C(C)C)CC3)C2)[nH]1
InChIInChI=1S/C18H31N5O/c1-14(2)22-9-7-21(8-10-22)13-17(24)23-6-4-5-16(12-23)18-19-11-15(3)20-18/h11,14,16H,4-10,12-13H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyRCMKCNVZWKINTL-INIZCTEOSA-N
MW333.48 g/mol
LogP1.45
Rot. Bonds4

About 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 124997724) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID124997724
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)CN3CCN(C(C)C)CC3)C2)[nH]1
InChIInChI=1S/C18H31N5O/c1-14(2)22-9-7-21(8-10-22)13-17(24)23-6-4-5-16(12-23)18-19-11-15(3)20-18/h11,14,16H,4-10,12-13H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyRCMKCNVZWKINTL-INIZCTEOSA-N
XLogP1.45
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 124997724) is 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is Cc1cnc([C@H]2CCCN(C(=O)CN3CCN(C(C)C)CC3)C2)[nH]1.
What is the InChIKey of 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RCMKCNVZWKINTL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14(2)22-9-7-21(8-10-22)13-17(24)23-6-4-5-16(12-23)18-19-11-15(3)20-18/h11,14,16H,4-10,12-13H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124997724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).