N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide

C18H30N4OS — CID 72883659

IUPACN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NC(=O)CSC
InChIInChI=1S/C18H30N4OS/c1-5-6-15-11-22(12-16(15)20-18(23)13-24-4)10-14-7-8-17(19-9-14)21(2)3/h7-9,15-16H,5-6,10-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyHPBHVDKPJKVCTC-HOTGVXAUSA-N
MW350.53 g/mol
LogP2.23
Rot. Bonds8

About N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide

N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide (PubChem CID 72883659) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
PubChem CID72883659
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NC(=O)CSC
InChIInChI=1S/C18H30N4OS/c1-5-6-15-11-22(12-16(15)20-18(23)13-24-4)10-14-7-8-17(19-9-14)21(2)3/h7-9,15-16H,5-6,10-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyHPBHVDKPJKVCTC-HOTGVXAUSA-N
XLogP2.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide (CID 72883659) is N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide is CCC[C@H]1CN(Cc2ccc(N(C)C)nc2)C[C@@H]1NC(=O)CSC.
What is the InChIKey of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The InChIKey is HPBHVDKPJKVCTC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-5-6-15-11-22(12-16(15)20-18(23)13-24-4)10-14-7-8-17(19-9-14)21(2)3/h7-9,15-16H,5-6,10-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide has a molecular weight of 350.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 72883659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).