2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide

C20H22N4OS2 — CID 91632025

IUPAC2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
SMILESCSc1ccccc1C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C20H22N4OS2/c1-26-17-6-3-2-5-15(17)20(25)21-14-8-10-24(11-9-14)19-13-16(22-23-19)18-7-4-12-27-18/h2-7,12-14H,8-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyHAAPUPAGDSJQHH-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.26
Rot. Bonds5

About 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide

2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide (PubChem CID 91632025) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
PubChem CID91632025
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
SMILESCSc1ccccc1C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C20H22N4OS2/c1-26-17-6-3-2-5-15(17)20(25)21-14-8-10-24(11-9-14)19-13-16(22-23-19)18-7-4-12-27-18/h2-7,12-14H,8-11H2,1H3,(H,21,25)(H,22,23)
InChIKeyHAAPUPAGDSJQHH-UHFFFAOYSA-N
XLogP4.26
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99742178
2-methylsulfanyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597201
4-ethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528390
(1R)-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 100744723
4-fluoro-N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741667
4-(4-fluorophenyl)-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91818062
3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741702
5-methyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 91914597
3-pyrazol-1-yl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 91818067
(2R)-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]oxolane-2-carboxamide
CID 100745102
4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741662
N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 91818068

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide (CID 91632025) is 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide is CSc1ccccc1C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1.
What is the InChIKey of 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide?
The InChIKey is HAAPUPAGDSJQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-26-17-6-3-2-5-15(17)20(25)21-14-8-10-24(11-9-14)19-13-16(22-23-19)18-7-4-12-27-18/h2-7,12-14H,8-11H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide?
2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide has a molecular weight of 398.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 91632025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).