N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C22H28N4O3 — CID 25377042

IUPACN-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C22H28N4O3/c1-15(2)13-21(27)24-20-7-10-23-26(20)17-8-11-25(12-9-17)22(28)19-14-16-5-3-4-6-18(16)29-19/h3-7,10,15,17,19H,8-9,11-14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyAUIIMCRGEYINSP-IBGZPJMESA-N
MW396.49 g/mol
LogP3.03
Rot. Bonds5

About N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 25377042) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID25377042
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C22H28N4O3/c1-15(2)13-21(27)24-20-7-10-23-26(20)17-8-11-25(12-9-17)22(28)19-14-16-5-3-4-6-18(16)29-19/h3-7,10,15,17,19H,8-9,11-14H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyAUIIMCRGEYINSP-IBGZPJMESA-N
XLogP3.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

3-methyl-N-[2-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]pyrazol-3-yl]butanamide
CID 42152409
3-methyl-N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
CID 25456681
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
3-methyl-N-[2-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl]butanamide
CID 42508756
3-methyl-N-[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl]butanamide
CID 56752573
N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 42930136
2,3-dihydro-1-benzofuran-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646983
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 95324469
[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51238687
N-(2-cyclopentylpyrazol-3-yl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111496830
N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47796963

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 25377042) is N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is AUIIMCRGEYINSP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)13-21(27)24-20-7-10-23-26(20)17-8-11-25(12-9-17)22(28)19-14-16-5-3-4-6-18(16)29-19/h3-7,10,15,17,19H,8-9,11-14H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 396.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 25377042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).