N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide

C14H22N4O3S — CID 94819756

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2ccn[nH]2)CC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c19-14(16-12-4-8-22(20,21)10-12)9-18-6-2-11(3-7-18)13-1-5-15-17-13/h1,5,11-12H,2-4,6-10H2,(H,15,17)(H,16,19)/t12-/m0/s1
InChIKeyMPVBREOBTSVKSP-LBPRGKRZSA-N
MW326.42 g/mol
LogP-0.11
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide (PubChem CID 94819756) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
PubChem CID94819756
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2ccn[nH]2)CC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c19-14(16-12-4-8-22(20,21)10-12)9-18-6-2-11(3-7-18)13-1-5-15-17-13/h1,5,11-12H,2-4,6-10H2,(H,15,17)(H,16,19)/t12-/m0/s1
InChIKeyMPVBREOBTSVKSP-LBPRGKRZSA-N
XLogP-0.11
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
N-(1-cyanocyclopentyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104474
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97077026
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
CID 95304705
2-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95139844
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 62061998
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
N-(1,1-dioxothiolan-3-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107225582

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide (CID 94819756) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide is O=C(CN1CCC(c2ccn[nH]2)CC1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide?
The InChIKey is MPVBREOBTSVKSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O3S/c19-14(16-12-4-8-22(20,21)10-12)9-18-6-2-11(3-7-18)13-1-5-15-17-13/h1,5,11-12H,2-4,6-10H2,(H,15,17)(H,16,19)/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide has a molecular weight of 326.42 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 94819756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).