N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide

C21H32N4O3S — CID 118297934

IUPACN-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide
SMILESCNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H32N4O3S/c1-22-20(26)13-21(14-25(15-21)29(2,27)28)24-10-8-17(9-11-24)23-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,23H,8-15H2,1-2H3,(H,22,26)/t18?,19-/m1/s1
InChIKeyNKLIIIQKMHWWRE-MUMRKEEXSA-N
MW420.58 g/mol
LogP0.75
Rot. Bonds7

About N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide

N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide (PubChem CID 118297934) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide
PubChem CID118297934
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide
SMILESCNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H32N4O3S/c1-22-20(26)13-21(14-25(15-21)29(2,27)28)24-10-8-17(9-11-24)23-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,23H,8-15H2,1-2H3,(H,22,26)/t18?,19-/m1/s1
InChIKeyNKLIIIQKMHWWRE-MUMRKEEXSA-N
XLogP0.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3241319
US9994546, Example 52
CID 118292324
US9994546, Example 9
CID 118292328
US9994546, Example 51
CID 118292333
US9994546, Example 71
CID 118297887
US9994546, Example 70
CID 118297892
US9994546, Example 95
CID 118297903
US9994546, Example 90
CID 118297905
US9994546, Example 97
CID 118297907
US9994546, Example 122
CID 118297908
US9994546, Example 58
CID 118297916
US9994546, Example 94
CID 118297936

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide?
The IUPAC name of N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide (CID 118297934) is N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide?
The canonical SMILES for N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide is CNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide?
The InChIKey is NKLIIIQKMHWWRE-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-22-20(26)13-21(14-25(15-21)29(2,27)28)24-10-8-17(9-11-24)23-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,23H,8-15H2,1-2H3,(H,22,26)/t18?,19-/m1/s1.
What are the key properties of N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide?
N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide has a molecular weight of 420.58 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 118297934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).