N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide

C21H35N5OS — CID 42117284

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cnc(SC)nc2)CC1
InChIInChI=1S/C21H35N5OS/c1-3-26-10-4-5-19(26)15-22-20(27)7-6-17-8-11-25(12-9-17)16-18-13-23-21(28-2)24-14-18/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyOOPFEMHRNYWOEP-IBGZPJMESA-N
MW405.61 g/mol
LogP2.79
Rot. Bonds9

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide (PubChem CID 42117284) has the molecular formula C21H35N5OS and a molecular weight of 405.61 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide
PubChem CID42117284
Molecular FormulaC21H35N5OS
Molecular Weight405.61 g/mol
Exact Mass405.26
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cnc(SC)nc2)CC1
InChIInChI=1S/C21H35N5OS/c1-3-26-10-4-5-19(26)15-22-20(27)7-6-17-8-11-25(12-9-17)16-18-13-23-21(28-2)24-14-18/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyOOPFEMHRNYWOEP-IBGZPJMESA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 25381201
3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 45229016
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-4-yl]propanamide
CID 25373473
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 45171992
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 42526692
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]propanamide
CID 45215619
3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 72886773
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]propanamide
CID 45219288
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]propanamide
CID 42458687
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(4-oxo-1H-quinolin-2-yl)methyl]piperidin-4-yl]propanamide
CID 26394365
methyl 4-[4-[3-[(1-ethylpyrrolidin-2-yl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
CID 45252540
N-(2-fluorophenyl)-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide (CID 42117284) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide is CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cnc(SC)nc2)CC1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide?
The InChIKey is OOPFEMHRNYWOEP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H35N5OS/c1-3-26-10-4-5-19(26)15-22-20(27)7-6-17-8-11-25(12-9-17)16-18-13-23-21(28-2)24-14-18/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,22,27)/t19-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide has a molecular weight of 405.61 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 42117284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).