N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide

C29H36N4O3 — CID 56774381

IUPACN-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)cc1
InChIInChI=1S/C29H36N4O3/c1-29(2)22(18-27(29)30-28(34)21-9-11-25(35-3)12-10-21)17-23-19-26(36-31-23)20-32-13-15-33(16-14-32)24-7-5-4-6-8-24/h4-12,19,22,27H,13-18,20H2,1-3H3,(H,30,34)/t22-,27+/m1/s1
InChIKeySRMGRRUTQCURRL-AMGIVPHBSA-N
MW488.63 g/mol
LogP4.39
Rot. Bonds8

About N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide

N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide (PubChem CID 56774381) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
PubChem CID56774381
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)cc1
InChIInChI=1S/C29H36N4O3/c1-29(2)22(18-27(29)30-28(34)21-9-11-25(35-3)12-10-21)17-23-19-26(36-31-23)20-32-13-15-33(16-14-32)24-7-5-4-6-8-24/h4-12,19,22,27H,13-18,20H2,1-3H3,(H,30,34)/t22-,27+/m1/s1
InChIKeySRMGRRUTQCURRL-AMGIVPHBSA-N
XLogP4.39
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774375
1-[(1S,3S)-2,2-dimethyl-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]-3-propan-2-ylurea
CID 56774213
N-methyl-1-[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 62424365
N-benzyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42858729
N-[[3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-4-methoxybenzamide
CID 162789869
trans-(1S,3S)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]cyclobutan-1-amine
CID 56774222
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-cyclohexyl-2-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 163168593
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide (CID 56774381) is N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)cc1.
What is the InChIKey of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The InChIKey is SRMGRRUTQCURRL-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(2)22(18-27(29)30-28(34)21-9-11-25(35-3)12-10-21)17-23-19-26(36-31-23)20-32-13-15-33(16-14-32)24-7-5-4-6-8-24/h4-12,19,22,27H,13-18,20H2,1-3H3,(H,30,34)/t22-,27+/m1/s1.
What are the key properties of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide has a molecular weight of 488.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide is sourced from PubChem (CID 56774381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).