N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide

C20H31N5O5S — CID 55501210

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCCC(C(=O)N3CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H31N5O5S/c1-15-11-18(25(22-15)17-4-10-31(28,29)14-17)21-19(26)13-23-5-2-3-16(12-23)20(27)24-6-8-30-9-7-24/h11,16-17H,2-10,12-14H2,1H3,(H,21,26)
InChIKeyYVQLERSKGZMFJX-UHFFFAOYSA-N
MW453.57 g/mol
LogP0.06
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide (PubChem CID 55501210) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
PubChem CID55501210
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCCC(C(=O)N3CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H31N5O5S/c1-15-11-18(25(22-15)17-4-10-31(28,29)14-17)21-19(26)13-23-5-2-3-16(12-23)20(27)24-6-8-30-9-7-24/h11,16-17H,2-10,12-14H2,1H3,(H,21,26)
InChIKeyYVQLERSKGZMFJX-UHFFFAOYSA-N
XLogP0.06
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide (CID 55501210) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCCC(C(=O)N3CCOCC3)C2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide?
The InChIKey is YVQLERSKGZMFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-15-11-18(25(22-15)17-4-10-31(28,29)14-17)21-19(26)13-23-5-2-3-16(12-23)20(27)24-6-8-30-9-7-24/h11,16-17H,2-10,12-14H2,1H3,(H,21,26).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 55501210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).