N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

C23H32N8O — CID 42519798

IUPACN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N[C@H](Cn2ccnc2)c2ccccc2)CC1
InChIInChI=1S/C23H32N8O/c1-19-9-13-29(14-10-19)17-22-26-27-28-31(22)12-5-8-23(32)25-21(16-30-15-11-24-18-30)20-6-3-2-4-7-20/h2-4,6-7,11,15,18-19,21H,5,8-10,12-14,16-17H2,1H3,(H,25,32)/t21-/m1/s1
InChIKeyKKMKMUJYGZYRBW-OAQYLSRUSA-N
MW436.56 g/mol
LogP2.44
Rot. Bonds10

About N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (PubChem CID 42519798) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
PubChem CID42519798
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC NameN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N[C@H](Cn2ccnc2)c2ccccc2)CC1
InChIInChI=1S/C23H32N8O/c1-19-9-13-29(14-10-19)17-22-26-27-28-31(22)12-5-8-23(32)25-21(16-30-15-11-24-18-30)20-6-3-2-4-7-20/h2-4,6-7,11,15,18-19,21H,5,8-10,12-14,16-17H2,1H3,(H,25,32)/t21-/m1/s1
InChIKeyKKMKMUJYGZYRBW-OAQYLSRUSA-N
XLogP2.44
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The IUPAC name of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (CID 42519798) is N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.
What is the SMILES notation for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The canonical SMILES for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)N[C@H](Cn2ccnc2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The InChIKey is KKMKMUJYGZYRBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N8O/c1-19-9-13-29(14-10-19)17-22-26-27-28-31(22)12-5-8-23(32)25-21(16-30-15-11-24-18-30)20-6-3-2-4-7-20/h2-4,6-7,11,15,18-19,21H,5,8-10,12-14,16-17H2,1H3,(H,25,32)/t21-/m1/s1.
What are the key properties of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide has a molecular weight of 436.56 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is sourced from PubChem (CID 42519798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).