N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal

C51H80N14O4S4 — CID 158651454

IUPACN-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal
SMILESCCC=O.CCCN1CCCC(CNC(=O)CSc2ncc(C)cn2)C1.Cc1cnc(=S)[nH]c1.Cc1cnc(SCC(=O)NCC2CCCN(C)C2)nc1.Cc1cnc(SCC(=O)NCC2CCCNC2)nc1
InChIInChI=1S/C16H26N4OS.C14H22N4OS.C13H20N4OS.C5H6N2S.C3H6O/c1-3-6-20-7-4-5-14(11-20)10-17-15(21)12-22-16-18-8-13(2)9-19-16;1-11-6-16-14(17-7-11)20-10-13(19)15-8-12-4-3-5-18(2)9-12;1-10-5-16-13(17-6-10)19-9-12(18)15-8-11-3-2-4-14-7-11;1-4-2-6-5(8)7-3-4;1-2-3-4/h8-9,14H,3-7,10-12H2,1-2H3,(H,17,21);6-7,12H,3-5,8-10H2,1-2H3,(H,15,19);5-6,11,14H,2-4,7-9H2,1H3,(H,15,18);2-3H,1H3,(H,6,7,8);3H,2H2,1H3
InChIKeyIBPLTLKADNDXAS-UHFFFAOYSA-N
MW1081.56 g/mol
LogP6.49
Rot. Bonds18

About N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal

N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal (PubChem CID 158651454) has the molecular formula C51H80N14O4S4 and a molecular weight of 1081.56 g/mol. Its IUPAC name is N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal.

Molecular Properties

Compound NameN-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal
PubChem CID158651454
Molecular FormulaC51H80N14O4S4
Molecular Weight1081.56 g/mol
Exact Mass1080.54
IUPAC NameN-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal
SMILESCCC=O.CCCN1CCCC(CNC(=O)CSc2ncc(C)cn2)C1.Cc1cnc(=S)[nH]c1.Cc1cnc(SCC(=O)NCC2CCCN(C)C2)nc1.Cc1cnc(SCC(=O)NCC2CCCNC2)nc1
InChIInChI=1S/C16H26N4OS.C14H22N4OS.C13H20N4OS.C5H6N2S.C3H6O/c1-3-6-20-7-4-5-14(11-20)10-17-15(21)12-22-16-18-8-13(2)9-19-16;1-11-6-16-14(17-7-11)20-10-13(19)15-8-12-4-3-5-18(2)9-12;1-10-5-16-13(17-6-10)19-9-12(18)15-8-11-3-2-4-14-7-11;1-4-2-6-5(8)7-3-4;1-2-3-4/h8-9,14H,3-7,10-12H2,1-2H3,(H,17,21);6-7,12H,3-5,8-10H2,1-2H3,(H,15,19);5-6,11,14H,2-4,7-9H2,1H3,(H,15,18);2-3H,1H3,(H,6,7,8);3H,2H2,1H3
InChIKeyIBPLTLKADNDXAS-UHFFFAOYSA-N
XLogP6.49
TPSA228.90 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.56
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal with MolForge

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Related Compounds

2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide
CID 23590438
2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide
CID 23590439
2-(1-methylpiperidin-3-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271888
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-piperidin-3-ylacetamide
CID 62690196
N-[(1-propylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide
CID 118783160
2-(2-methylphenyl)sulfanyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]acetamide
CID 95208865
N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95201029
2-methylsulfanyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119462298
N-(2-methylpropyl)-3-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 119464761
1-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrazole-3-carboxamide
CID 56706392
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(piperidin-3-ylmethyl)propanamide
CID 119459738
N'-(piperidin-3-ylmethyl)-N-propylbutanediamide
CID 119463445

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal?
The IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal (CID 158651454) is N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal.
What is the SMILES notation for N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal?
The canonical SMILES for N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal is CCC=O.CCCN1CCCC(CNC(=O)CSc2ncc(C)cn2)C1.Cc1cnc(=S)[nH]c1.Cc1cnc(SCC(=O)NCC2CCCN(C)C2)nc1.Cc1cnc(SCC(=O)NCC2CCCNC2)nc1.
What is the InChIKey of N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal?
The InChIKey is IBPLTLKADNDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.C14H22N4OS.C13H20N4OS.C5H6N2S.C3H6O/c1-3-6-20-7-4-5-14(11-20)10-17-15(21)12-22-16-18-8-13(2)9-19-16;1-11-6-16-14(17-7-11)20-10-13(19)15-8-12-4-3-5-18(2)9-12;1-10-5-16-13(17-6-10)19-9-12(18)15-8-11-3-2-4-14-7-11;1-4-2-6-5(8)7-3-4;1-2-3-4/h8-9,14H,3-7,10-12H2,1-2H3,(H,17,21);6-7,12H,3-5,8-10H2,1-2H3,(H,15,19);5-6,11,14H,2-4,7-9H2,1H3,(H,15,18);2-3H,1H3,(H,6,7,8);3H,2H2,1H3.
What are the key properties of N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal?
N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal has a molecular weight of 1081.56 g/mol, XLogP of 6.49, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-3-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylacetamide;5-methyl-1H-pyrimidine-2-thione;2-(5-methylpyrimidin-2-yl)sulfanyl-N-(piperidin-3-ylmethyl)acetamide;2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide;propanal is sourced from PubChem (CID 158651454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).