4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide

C21H25N9O — CID 131931453

IUPAC4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide
SMILESCc1nnnn1Cc1ccc(C(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cc1
InChIInChI=1S/C21H25N9O/c1-14-25-26-28-29(14)11-15-2-4-18(5-3-15)19(31)24-20-7-16-6-17(8-20)10-21(9-16,12-20)30-23-13-22-27-30/h2-5,13,16-17H,6-12H2,1H3,(H,24,31)
InChIKeyCCROUKUWDYROSC-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.49
Rot. Bonds5

About 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide

4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide (PubChem CID 131931453) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide.

Molecular Properties

Compound Name4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide
PubChem CID131931453
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide
SMILESCc1nnnn1Cc1ccc(C(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cc1
InChIInChI=1S/C21H25N9O/c1-14-25-26-28-29(14)11-15-2-4-18(5-3-15)19(31)24-20-7-16-6-17(8-20)10-21(9-16,12-20)30-23-13-22-27-30/h2-5,13,16-17H,6-12H2,1H3,(H,24,31)
InChIKeyCCROUKUWDYROSC-UHFFFAOYSA-N
XLogP1.49
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
CID 122566237
(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 95215791
5-chloro-6-oxo-N-[3-(tetrazol-2-yl)-1-adamantyl]-1H-pyridine-3-carboxamide
CID 131932506
4,6-dimethyl-2-oxo-N-[3-(tetrazol-2-yl)-1-adamantyl]-1H-pyridine-3-carboxamide
CID 131950060
1-(difluoromethyl)-N-[3-(tetrazol-2-yl)-1-adamantyl]pyrazole-3-carboxamide
CID 131932557
2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]acetamide
CID 131932570
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]acetamide
CID 131902137
3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide
CID 171139595
N-(pyrimidin-5-ylmethyl)-3-(tetrazol-2-yl)adamantan-1-amine
CID 131939533
(2S)-N-[3-(tetrazol-2-yl)-1-adamantyl]piperidine-2-carboxamide;hydrochloride
CID 154913430
(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-[4-[(5-methyltetrazol-1-yl)methyl]phenyl]methanone
CID 138382124
N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine
CID 131951228

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide?
The IUPAC name of 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide (CID 131931453) is 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide.
What is the SMILES notation for 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide?
The canonical SMILES for 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide is Cc1nnnn1Cc1ccc(C(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cc1.
What is the InChIKey of 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide?
The InChIKey is CCROUKUWDYROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-14-25-26-28-29(14)11-15-2-4-18(5-3-15)19(31)24-20-7-16-6-17(8-20)10-21(9-16,12-20)30-23-13-22-27-30/h2-5,13,16-17H,6-12H2,1H3,(H,24,31).
What are the key properties of 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide?
4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide has a molecular weight of 419.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide is sourced from PubChem (CID 131931453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).