N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C25H37N5O2 — CID 44590943

IUPACN-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1
InChIInChI=1S/C25H37N5O2/c1-18(16-22(19-8-5-4-6-9-19)26-24(31)20-10-7-11-20)30-14-12-21(13-15-30)25-28-27-23(32-25)17-29(2)3/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H,26,31)/t18?,22-/m0/s1
InChIKeyDIAMDXFHMNROML-YSYXNDDBSA-N
MW439.60 g/mol
LogP3.75
Rot. Bonds9

About N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590943) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590943
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC NameN-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1
InChIInChI=1S/C25H37N5O2/c1-18(16-22(19-8-5-4-6-9-19)26-24(31)20-10-7-11-20)30-14-12-21(13-15-30)25-28-27-23(32-25)17-29(2)3/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H,26,31)/t18?,22-/m0/s1
InChIKeyDIAMDXFHMNROML-YSYXNDDBSA-N
XLogP3.75
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 24791176
N-((1S)-3-(4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590944
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 53514009
1-cyclobutyl-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 53619487
2-[(5-Cyclobutyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]-2-(3-fluorophenyl)acetamide
CID 56792222
4-Benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 56864368
N-benzyl-2-(4-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)acetamide
CID 71793506
2-[(4-Benzyl-2-ethylpiperazin-1-yl)methyl]-5-cyclobutyl-1,3,4-oxadiazole
CID 71988753
N1-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)-N2-(1-phenylethyl)oxalamide
CID 45584613
1'-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide
CID 70717224
(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-3,6,9,12-tetraaza-1(2,5)-oxadiazolacyclotridecaphane-4,7,10-trione
CID 122164885
(2S,5S,8S,11S)-5-benzyl-13-ethyl-8-isobutyl-2,11-dimethyl-3,6,9,12-tetraaza-1(2,5)-oxadiazolacyclotridecaphane-4,7,10-trione
CID 122164890

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590943) is N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is DIAMDXFHMNROML-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-18(16-22(19-8-5-4-6-9-19)26-24(31)20-10-7-11-20)30-14-12-21(13-15-30)25-28-27-23(32-25)17-29(2)3/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H,26,31)/t18?,22-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 439.60 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).