2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C28H37N3O3S — CID 30633733

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C28H37N3O3S/c32-27(31(25-13-7-8-14-25)26-15-20-35(33,34)22-26)21-29-16-18-30(19-17-29)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,25-26,28H,7-8,13-22H2/t26-/m1/s1
InChIKeyFLBLKPLGTVBTKH-AREMUKBSSA-N
MW495.69 g/mol
LogP3.35
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 30633733) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID30633733
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C28H37N3O3S/c32-27(31(25-13-7-8-14-25)26-15-20-35(33,34)22-26)21-29-16-18-30(19-17-29)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,25-26,28H,7-8,13-22H2/t26-/m1/s1
InChIKeyFLBLKPLGTVBTKH-AREMUKBSSA-N
XLogP3.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41290721
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
2-[(2S)-2-benzylpyrrolidin-1-yl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32663956
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30633266
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 41046019
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 43063733
2-(4-cyanopiperidin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 48940020
2-(2-chloro-6-oxo-1-pyridinyl)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 75426289
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 40804196
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 30633733) is 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FLBLKPLGTVBTKH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H37N3O3S/c32-27(31(25-13-7-8-14-25)26-15-20-35(33,34)22-26)21-29-16-18-30(19-17-29)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,25-26,28H,7-8,13-22H2/t26-/m1/s1.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 495.69 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 30633733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).