4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide

C21H30N4OS — CID 131915877

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide
SMILESCSCCN1CCC(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-16-14-17(2)25(23-16)15-18-4-6-19(7-5-18)21(26)22-20-8-10-24(11-9-20)12-13-27-3/h4-7,14,20H,8-13,15H2,1-3H3,(H,22,26)
InChIKeyVOTHMHIXRHIPCN-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.11
Rot. Bonds7

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide (PubChem CID 131915877) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide
PubChem CID131915877
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide
SMILESCSCCN1CCC(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-16-14-17(2)25(23-16)15-18-4-6-19(7-5-18)21(26)22-20-8-10-24(11-9-20)12-13-27-3/h4-7,14,20H,8-13,15H2,1-3H3,(H,22,26)
InChIKeyVOTHMHIXRHIPCN-UHFFFAOYSA-N
XLogP3.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 74234190
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide
CID 42239963
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19467753
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylpiperidin-3-yl)benzamide
CID 120575807
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 110000615
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
N-cyclopentyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466000
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide (CID 131915877) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide is CSCCN1CCC(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CC1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide?
The InChIKey is VOTHMHIXRHIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16-14-17(2)25(23-16)15-18-4-6-19(7-5-18)21(26)22-20-8-10-24(11-9-20)12-13-27-3/h4-7,14,20H,8-13,15H2,1-3H3,(H,22,26).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide has a molecular weight of 386.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 131915877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).