N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide

C16H21N5O3S — CID 47044267

IUPACN-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O3S/c1-25(23,24)19-9-13-3-2-8-20(10-13)16(22)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13,19H,2-3,8-10H2,1H3
InChIKeyWIGWQPGBOBIFBV-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.67
Rot. Bonds5

About N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 47044267) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID47044267
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC NameN-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O3S/c1-25(23,24)19-9-13-3-2-8-20(10-13)16(22)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13,19H,2-3,8-10H2,1H3
InChIKeyWIGWQPGBOBIFBV-UHFFFAOYSA-N
XLogP0.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
N-[[(3R)-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51954491
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284781
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284782
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100842649
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide (CID 47044267) is N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is WIGWQPGBOBIFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-25(23,24)19-9-13-3-2-8-20(10-13)16(22)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13,19H,2-3,8-10H2,1H3.
What are the key properties of N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 47044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).