4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide

C22H30N6O2 — CID 170433983

IUPAC4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)Nc2ccc(C3C=COCC3)c(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)16-6-10-28(11-7-16)21(29)23-17-4-5-18(15-8-12-30-13-9-15)19(14-17)20-24-26-27-25-20/h4-5,8,12,14-16H,6-7,9-11,13H2,1-3H3,(H,23,29)(H,24,25,26,27)
InChIKeyXPNZBHOZAVBNMF-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.17
Rot. Bonds3

About 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide

4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide (PubChem CID 170433983) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide
PubChem CID170433983
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)Nc2ccc(C3C=COCC3)c(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)16-6-10-28(11-7-16)21(29)23-17-4-5-18(15-8-12-30-13-9-15)19(14-17)20-24-26-27-25-20/h4-5,8,12,14-16H,6-7,9-11,13H2,1-3H3,(H,23,29)(H,24,25,26,27)
InChIKeyXPNZBHOZAVBNMF-UHFFFAOYSA-N
XLogP4.17
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide (CID 170433983) is 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide is CC(C)(C)C1CCN(C(=O)Nc2ccc(C3C=COCC3)c(-c3nn[nH]n3)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is XPNZBHOZAVBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-22(2,3)16-6-10-28(11-7-16)21(29)23-17-4-5-18(15-8-12-30-13-9-15)19(14-17)20-24-26-27-25-20/h4-5,8,12,14-16H,6-7,9-11,13H2,1-3H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide?
4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(3,4-dihydro-2H-pyran-4-yl)-3-(2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 170433983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).