1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide

C22H32N6O3 — CID 1443193

IUPAC1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C22H32N6O3/c1-30-17-8-9-19(31-2)18(14-17)20(27-12-10-15(11-13-27)21(23)29)22-24-25-26-28(22)16-6-4-3-5-7-16/h8-9,14-16,20H,3-7,10-13H2,1-2H3,(H2,23,29)/t20-/m0/s1
InChIKeySDKTYSRTVFUKAC-FQEVSTJZSA-N
MW428.54 g/mol
LogP2.48
Rot. Bonds7

About 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide

1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 1443193) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID1443193
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C22H32N6O3/c1-30-17-8-9-19(31-2)18(14-17)20(27-12-10-15(11-13-27)21(23)29)22-24-25-26-28(22)16-6-4-3-5-7-16/h8-9,14-16,20H,3-7,10-13H2,1-2H3,(H2,23,29)/t20-/m0/s1
InChIKeySDKTYSRTVFUKAC-FQEVSTJZSA-N
XLogP2.48
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 1443142
1-[(1-cyclohexyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-methylpiperidine
CID 3201608
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
1-cyclohexyl-5-[(S)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436524
1-cyclohexyl-5-[(R)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436527
1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidine-4-carboxamide
CID 3208573
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668074
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
1-cyclohexyl-4-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 1443548
4-[(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-8-methoxytetrazolo[1,5-a]quinoline
CID 5017809
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-8-methoxytetrazolo[1,5-a]quinoline
CID 1457089
4-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-8-methoxytetrazolo[1,5-a]quinoline
CID 3214870

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide (CID 1443193) is 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is SDKTYSRTVFUKAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-30-17-8-9-19(31-2)18(14-17)20(27-12-10-15(11-13-27)21(23)29)22-24-25-26-28(22)16-6-4-3-5-7-16/h8-9,14-16,20H,3-7,10-13H2,1-2H3,(H2,23,29)/t20-/m0/s1.
What are the key properties of 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide?
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 1443193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).