N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide

C28H46N8O2S — CID 118486469

IUPACN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCN(C)CCN1NNN=C1SCCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC1CCCCC1
InChIInChI=1S/C28H46N8O2S/c1-34(2)8-9-36-28(31-32-33-36)39-11-10-35-27(38-18-19-6-4-3-5-7-19)24(17-29-35)26(37)30-25-22-13-20-12-21(15-22)16-23(25)14-20/h17,19-23,25,32-33H,3-16,18H2,1-2H3,(H,30,37)
InChIKeyOWACLADOHDNNJG-UHFFFAOYSA-N
MW558.80 g/mol
LogP3.29
Rot. Bonds11

About N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide

N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide (PubChem CID 118486469) has the molecular formula C28H46N8O2S and a molecular weight of 558.80 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide
PubChem CID118486469
Molecular FormulaC28H46N8O2S
Molecular Weight558.80 g/mol
Exact Mass558.35
IUPAC NameN-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCN(C)CCN1NNN=C1SCCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC1CCCCC1
InChIInChI=1S/C28H46N8O2S/c1-34(2)8-9-36-28(31-32-33-36)39-11-10-35-27(38-18-19-6-4-3-5-7-19)24(17-29-35)26(37)30-25-22-13-20-12-21(15-22)16-23(25)14-20/h17,19-23,25,32-33H,3-16,18H2,1-2H3,(H,30,37)
InChIKeyOWACLADOHDNNJG-UHFFFAOYSA-N
XLogP3.29
TPSA99.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.80
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-(2-oxopiperazin-1-yl)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 161207797
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
CID 159778466
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
CID 90902228
5-(cyclohexylmethoxy)-1-(2-piperazin-1-ylethyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
CID 70990915
N-(2-adamantyl)-1-methyl-5-piperidin-1-ylpyrazole-4-carboxamide
CID 25014045
N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
CID 157354001
propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 162564496
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate
CID 118486468
1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid
CID 71069021
N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide
CID 91223933
1-(2-azidoethyl)-5-(cyclohexylmethoxy)-N-(3-ethyl-5-methylheptan-2-yl)pyrazole-4-carboxamide
CID 71069075

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide (CID 118486469) is N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide is CN(C)CCN1NNN=C1SCCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC1CCCCC1.
What is the InChIKey of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is OWACLADOHDNNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N8O2S/c1-34(2)8-9-36-28(31-32-33-36)39-11-10-35-27(38-18-19-6-4-3-5-7-19)24(17-29-35)26(37)30-25-22-13-20-12-21(15-22)16-23(25)14-20/h17,19-23,25,32-33H,3-16,18H2,1-2H3,(H,30,37).
What are the key properties of N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide?
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 558.80 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[[1-[2-(dimethylamino)ethyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118486469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).