(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

C18H31N3OS — CID 125432153

IUPAC(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
SMILESCSCC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)n1cccc1
InChIInChI=1S/C18H31N3OS/c1-17(2)12-14(13-18(3,4)20-17)19-16(22)15(8-11-23-5)21-9-6-7-10-21/h6-7,9-10,14-15,20H,8,11-13H2,1-5H3,(H,19,22)/t15-/m1/s1
InChIKeyWIWPJBYTTGNXGZ-OAHLLOKOSA-N
MW337.53 g/mol
LogP3.21
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide (PubChem CID 125432153) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
PubChem CID125432153
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
SMILESCSCC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)n1cccc1
InChIInChI=1S/C18H31N3OS/c1-17(2)12-14(13-18(3,4)20-17)19-16(22)15(8-11-23-5)21-9-6-7-10-21/h6-7,9-10,14-15,20H,8,11-13H2,1-5H3,(H,19,22)/t15-/m1/s1
InChIKeyWIWPJBYTTGNXGZ-OAHLLOKOSA-N
XLogP3.21
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The IUPAC name of (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide (CID 125432153) is (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The canonical SMILES for (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide is CSCC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)n1cccc1.
What is the InChIKey of (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The InChIKey is WIWPJBYTTGNXGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-17(2)12-14(13-18(3,4)20-17)19-16(22)15(8-11-23-5)21-9-6-7-10-21/h6-7,9-10,14-15,20H,8,11-13H2,1-5H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
(2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide has a molecular weight of 337.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-pyrrol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide is sourced from PubChem (CID 125432153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).