(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

C20H27N5O2S — CID 129324030

IUPAC(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
SMILESCC(C)(C)Sc1ccc(NC(=O)N2CCC[C@@H](c3[nH]ncc3C(N)=O)C2)cc1
InChIInChI=1S/C20H27N5O2S/c1-20(2,3)28-15-8-6-14(7-9-15)23-19(27)25-10-4-5-13(12-25)17-16(18(21)26)11-22-24-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,21,26)(H,22,24)(H,23,27)/t13-/m1/s1
InChIKeyHWCQVMFMAAFRTD-CYBMUJFWSA-N
MW401.54 g/mol
LogP3.81
Rot. Bonds4

About (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide (PubChem CID 129324030) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
PubChem CID129324030
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
SMILESCC(C)(C)Sc1ccc(NC(=O)N2CCC[C@@H](c3[nH]ncc3C(N)=O)C2)cc1
InChIInChI=1S/C20H27N5O2S/c1-20(2,3)28-15-8-6-14(7-9-15)23-19(27)25-10-4-5-13(12-25)17-16(18(21)26)11-22-24-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,21,26)(H,22,24)(H,23,27)/t13-/m1/s1
InChIKeyHWCQVMFMAAFRTD-CYBMUJFWSA-N
XLogP3.81
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-carbamoyl-1H-pyrazol-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 128998957
N-(4-fluorophenyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 110214013
(3S)-3-(4-acetamido-1H-pyrazol-5-yl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide
CID 97343503
(3S)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-[1-(2-methylpropyl)indol-5-yl]piperidine-1-carboxamide
CID 129325198
(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide
CID 129324013
(3S)-3-[4-[(2-methoxyacetyl)amino]-1H-pyrazol-5-yl]-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide
CID 97343505
(3R)-N-(1,3-benzodioxol-5-yl)-3-[4-(2-methoxyethylcarbamoyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
CID 129324417
tert-butyl (3S)-3-[4-[methyl(propan-2-yl)carbamoyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 124842482
5-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 166196863
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
2-amino-2-methyl-1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 95196951
5-piperidin-3-yl-1H-pyrazole-4-carboxamide;hydrochloride
CID 126780501

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide (CID 129324030) is (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide is CC(C)(C)Sc1ccc(NC(=O)N2CCC[C@@H](c3[nH]ncc3C(N)=O)C2)cc1.
What is the InChIKey of (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide?
The InChIKey is HWCQVMFMAAFRTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-20(2,3)28-15-8-6-14(7-9-15)23-19(27)25-10-4-5-13(12-25)17-16(18(21)26)11-22-24-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,21,26)(H,22,24)(H,23,27)/t13-/m1/s1.
What are the key properties of (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide?
(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 129324030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).