(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C19H30N4OS — CID 29256242

IUPAC(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1CCN(C)CC1
InChIInChI=1S/C19H30N4OS/c1-14(2)21-19(24)17-12-16(25-18-6-4-5-9-20-18)13-23(17)15-7-10-22(3)11-8-15/h4-6,9,14-17H,7-8,10-13H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyYXFBNGJGECECSD-SJORKVTESA-N
MW362.54 g/mol
LogP2.24
Rot. Bonds5

About (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 29256242) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID29256242
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1CCN(C)CC1
InChIInChI=1S/C19H30N4OS/c1-14(2)21-19(24)17-12-16(25-18-6-4-5-9-20-18)13-23(17)15-7-10-22(3)11-8-15/h4-6,9,14-17H,7-8,10-13H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyYXFBNGJGECECSD-SJORKVTESA-N
XLogP2.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 29256242) is (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1CCN(C)CC1.
What is the InChIKey of (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is YXFBNGJGECECSD-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N4OS/c1-14(2)21-19(24)17-12-16(25-18-6-4-5-9-20-18)13-23(17)15-7-10-22(3)11-8-15/h4-6,9,14-17H,7-8,10-13H2,1-3H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 362.54 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-methylpiperidin-4-yl)-N-propan-2-yl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 29256242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).