2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

C18H30N4OS — CID 133132494

IUPAC2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(Cc2ccnc(C(C)C)n2)C[C@H]1NC(=O)CSC
InChIInChI=1S/C18H30N4OS/c1-5-6-14-9-22(11-16(14)21-17(23)12-24-4)10-15-7-8-19-18(20-15)13(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,21,23)/t14-,16-/m1/s1
InChIKeyKBQQPORBDYAPEL-GDBMZVCRSA-N
MW350.53 g/mol
LogP2.68
Rot. Bonds8

About 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide (PubChem CID 133132494) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
PubChem CID133132494
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(Cc2ccnc(C(C)C)n2)C[C@H]1NC(=O)CSC
InChIInChI=1S/C18H30N4OS/c1-5-6-14-9-22(11-16(14)21-17(23)12-24-4)10-15-7-8-19-18(20-15)13(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,21,23)/t14-,16-/m1/s1
InChIKeyKBQQPORBDYAPEL-GDBMZVCRSA-N
XLogP2.68
TPSA58.12 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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 72839443
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
CID 138377685
N-[4-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 156605417
N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 133134391
N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 72930062
2-methoxy-N-[(3R,4S)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
CID 72886847
2,2-dimethyl-N-[[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95202302
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154897661
4-[[(3R,4R)-4-(dimethylsulfamoylamino)-3-hydroxypiperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 118765711
N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 86283433
2-[5-[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126447477

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide (CID 133132494) is 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide is CCC[C@@H]1CN(Cc2ccnc(C(C)C)n2)C[C@H]1NC(=O)CSC.
What is the InChIKey of 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
The InChIKey is KBQQPORBDYAPEL-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-5-6-14-9-22(11-16(14)21-17(23)12-24-4)10-15-7-8-19-18(20-15)13(2)3/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,21,23)/t14-,16-/m1/s1.
What are the key properties of 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide?
2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide has a molecular weight of 350.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 133132494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).