(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide

C19H23N5O4S — CID 129324013

IUPAC(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide
SMILESCSc1cc2c(cc1NC(=O)N1CCC[C@@H](c3[nH]ncc3C(N)=O)C1)OCCO2
InChIInChI=1S/C19H23N5O4S/c1-29-16-8-15-14(27-5-6-28-15)7-13(16)22-19(26)24-4-2-3-11(10-24)17-12(18(20)25)9-21-23-17/h7-9,11H,2-6,10H2,1H3,(H2,20,25)(H,21,23)(H,22,26)/t11-/m1/s1
InChIKeyHKYMRTKGDBTXLI-LLVKDONJSA-N
MW417.49 g/mol
LogP2.41
Rot. Bonds4

About (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide

(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide (PubChem CID 129324013) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide
PubChem CID129324013
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide
SMILESCSc1cc2c(cc1NC(=O)N1CCC[C@@H](c3[nH]ncc3C(N)=O)C1)OCCO2
InChIInChI=1S/C19H23N5O4S/c1-29-16-8-15-14(27-5-6-28-15)7-13(16)22-19(26)24-4-2-3-11(10-24)17-12(18(20)25)9-21-23-17/h7-9,11H,2-6,10H2,1H3,(H2,20,25)(H,21,23)(H,22,26)/t11-/m1/s1
InChIKeyHKYMRTKGDBTXLI-LLVKDONJSA-N
XLogP2.41
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(4-tert-butylsulfanylphenyl)-3-(4-carbamoyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 129324030
(3S)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-[1-(2-methylpropyl)indol-5-yl]piperidine-1-carboxamide
CID 129325198
(3R)-N-(1,3-benzodioxol-5-yl)-3-[4-(2-methoxyethylcarbamoyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
CID 129324417
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpiperidine-1-carboxamide
CID 79158051
3-(4-carbamoyl-1H-pyrazol-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 128998957
(3S)-3-(4-acetamido-1H-pyrazol-5-yl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide
CID 97343503
N-(4-fluorophenyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 110214013
N-[5-[1-(1-phenylcyclobutanecarbonyl)piperidin-3-yl]-1H-pyrazol-4-yl]acetamide
CID 75473787
5-[(3R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129325534
(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788984
5-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 166196863
(3S)-3-[4-[(2-methoxyacetyl)amino]-1H-pyrazol-5-yl]-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide
CID 97343505

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide (CID 129324013) is (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide is CSc1cc2c(cc1NC(=O)N1CCC[C@@H](c3[nH]ncc3C(N)=O)C1)OCCO2.
What is the InChIKey of (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide?
The InChIKey is HKYMRTKGDBTXLI-LLVKDONJSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-29-16-8-15-14(27-5-6-28-15)7-13(16)22-19(26)24-4-2-3-11(10-24)17-12(18(20)25)9-21-23-17/h7-9,11H,2-6,10H2,1H3,(H2,20,25)(H,21,23)(H,22,26)/t11-/m1/s1.
What are the key properties of (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide?
(3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-carbamoyl-1H-pyrazol-5-yl)-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 129324013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).