N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide

C20H27N3O3S2 — CID 46699117

IUPACN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
SMILESCC1CC(C)CN(Cc2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C20H27N3O3S2/c1-14-8-15(2)10-23(9-14)11-18-12-27-20(21-18)22-19(24)17-6-4-16(5-7-17)13-28(3,25)26/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22,24)
InChIKeyUVCLUDWJNINWHV-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.42
Rot. Bonds6

About N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide

N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 46699117) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
PubChem CID46699117
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
SMILESCC1CC(C)CN(Cc2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C20H27N3O3S2/c1-14-8-15(2)10-23(9-14)11-18-12-27-20(21-18)22-19(24)17-6-4-16(5-7-17)13-28(3,25)26/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22,24)
InChIKeyUVCLUDWJNINWHV-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24611202
N-[4-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 25468282
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 24611223
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24611260
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 25487242
5-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30189317
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 30189111
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188973
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188976
3-bromo-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190736
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190739
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide (CID 46699117) is N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide is CC1CC(C)CN(Cc2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)C1.
What is the InChIKey of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is UVCLUDWJNINWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14-8-15(2)10-23(9-14)11-18-12-27-20(21-18)22-19(24)17-6-4-16(5-7-17)13-28(3,25)26/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22,24).
What are the key properties of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide?
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 421.59 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 46699117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).