N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide

C16H31N3O2S — CID 91920977

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(C2CCSCC2)C[C@H]1N(C)C
InChIInChI=1S/C16H31N3O2S/c1-18(2)15-11-19(14-5-8-22-9-6-14)7-4-13(15)10-17-16(20)12-21-3/h13-15H,4-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1
InChIKeySEZMOJWZUBJHPC-UKRRQHHQSA-N
MW329.51 g/mol
LogP0.90
Rot. Bonds6

About N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920977) has the molecular formula C16H31N3O2S and a molecular weight of 329.51 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920977
Molecular FormulaC16H31N3O2S
Molecular Weight329.51 g/mol
Exact Mass329.21
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(C2CCSCC2)C[C@H]1N(C)C
InChIInChI=1S/C16H31N3O2S/c1-18(2)15-11-19(14-5-8-22-9-6-14)7-4-13(15)10-17-16(20)12-21-3/h13-15H,4-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1
InChIKeySEZMOJWZUBJHPC-UKRRQHHQSA-N
XLogP0.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 25389437
2-Methoxy-1-[4-[[1-(2-methylsulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
CID 145317124
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-3-ethyl-2-morpholin-4-ylpentyl]propanamide
CID 30830141
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]propanamide
CID 30830142
3-(2-amino-2-oxoethyl)sulfanyl-N-(3-ethyl-2-morpholin-4-ylpentyl)propanamide
CID 42951640
3-(2-amino-2-oxoethyl)sulfanyl-N-(4-methyl-2-morpholin-4-ylpentyl)propanamide
CID 43057298
2-Methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone
CID 43747518
2-Methoxy-1-[4-(thiolan-3-ylamino)piperidin-1-yl]ethanone
CID 43747556
2-Methoxy-1-[4-(thian-4-ylamino)piperidin-1-yl]ethanone
CID 43747652
2-Methoxy-1-[4-[(1-oxothian-4-yl)amino]piperidin-1-yl]ethanone
CID 54981916
N-(3-methyl-2-morpholin-4-ylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55519093
N-(4-methyl-2-morpholin-4-ylpentyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55521436

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920977) is N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(C2CCSCC2)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is SEZMOJWZUBJHPC-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H31N3O2S/c1-18(2)15-11-19(14-5-8-22-9-6-14)7-4-13(15)10-17-16(20)12-21-3/h13-15H,4-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 329.51 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-(thian-4-yl)piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).