N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide

C17H28N4O3S — CID 118771189

IUPACN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)n[nH]1
InChIInChI=1S/C17H28N4O3S/c1-2-3-14-12-16(20-19-14)17(22)18-13-4-8-21(9-5-13)15-6-10-25(23,24)11-7-15/h12-13,15H,2-11H2,1H3,(H,18,22)(H,19,20)
InChIKeyKDSPYBQDELBAFL-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.13
Rot. Bonds5

About N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide (PubChem CID 118771189) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide
PubChem CID118771189
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)n[nH]1
InChIInChI=1S/C17H28N4O3S/c1-2-3-14-12-16(20-19-14)17(22)18-13-4-8-21(9-5-13)15-6-10-25(23,24)11-7-15/h12-13,15H,2-11H2,1H3,(H,18,22)(H,19,20)
InChIKeyKDSPYBQDELBAFL-UHFFFAOYSA-N
XLogP1.13
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide (CID 118771189) is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide is CCCc1cc(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)n[nH]1.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide?
The InChIKey is KDSPYBQDELBAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-2-3-14-12-16(20-19-14)17(22)18-13-4-8-21(9-5-13)15-6-10-25(23,24)11-7-15/h12-13,15H,2-11H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide?
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-5-propyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118771189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).