1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide

C21H24ClN6O+ — CID 7396384

IUPAC1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN6O/c22-18-8-6-16(7-9-18)19(27-12-10-17(11-13-27)20(23)29)21-24-25-26-28(21)14-15-4-2-1-3-5-15/h1-9,17,19H,10-14H2,(H2,23,29)/p+1/t19-/m0/s1
InChIKeyHIFMNEOQGAHMNZ-IBGZPJMESA-O
MW411.92 g/mol
LogP1.24
Rot. Bonds6

About 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide

1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7396384) has the molecular formula C21H24ClN6O+ and a molecular weight of 411.92 g/mol. Its IUPAC name is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7396384
Molecular FormulaC21H24ClN6O+
Molecular Weight411.92 g/mol
Exact Mass411.17
IUPAC Name1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN6O/c22-18-8-6-16(7-9-18)19(27-12-10-17(11-13-27)20(23)29)21-24-25-26-28(21)14-15-4-2-1-3-5-15/h1-9,17,19H,10-14H2,(H2,23,29)/p+1/t19-/m0/s1
InChIKeyHIFMNEOQGAHMNZ-IBGZPJMESA-O
XLogP1.24
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(R)-(2-fluorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7397446
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1446198
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide;hydrochloride
CID 175654218
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7396384) is 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is HIFMNEOQGAHMNZ-IBGZPJMESA-O. The full InChI is InChI=1S/C21H23ClN6O/c22-18-8-6-16(7-9-18)19(27-12-10-17(11-13-27)20(23)29)21-24-25-26-28(21)14-15-4-2-1-3-5-15/h1-9,17,19H,10-14H2,(H2,23,29)/p+1/t19-/m0/s1.
What are the key properties of 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7396384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).