1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone

C20H37N7O — CID 164632691

IUPAC1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCN(C(C)C)CC2)C1
InChIInChI=1S/C20H37N7O/c1-16(2)7-10-27-19(21-22-23-27)20(8-6-9-25(15-20)18(5)28)26-13-11-24(12-14-26)17(3)4/h16-17H,6-15H2,1-5H3/t20-/m0/s1
InChIKeyYLGYDCKEHOPWSH-FQEVSTJZSA-N
MW391.56 g/mol
LogP1.58
Rot. Bonds6

About 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone

1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 164632691) has the molecular formula C20H37N7O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID164632691
Molecular FormulaC20H37N7O
Molecular Weight391.56 g/mol
Exact Mass391.31
IUPAC Name1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCN(C(C)C)CC2)C1
InChIInChI=1S/C20H37N7O/c1-16(2)7-10-27-19(21-22-23-27)20(8-6-9-25(15-20)18(5)28)26-13-11-24(12-14-26)17(3)4/h16-17H,6-15H2,1-5H3/t20-/m0/s1
InChIKeyYLGYDCKEHOPWSH-FQEVSTJZSA-N
XLogP1.58
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 164632691) is 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCN(C(C)C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is YLGYDCKEHOPWSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H37N7O/c1-16(2)7-10-27-19(21-22-23-27)20(8-6-9-25(15-20)18(5)28)26-13-11-24(12-14-26)17(3)4/h16-17H,6-15H2,1-5H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone?
1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-(3-methylbutyl)tetrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 164632691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).