(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide

C17H25N3O3S — CID 72887628

IUPAC(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CN1C1CCOCC1
InChIInChI=1S/C17H25N3O3S/c1-18-17(22)15-9-12(11-20(15)13-4-6-23-7-5-13)19-16(21)10-14-3-2-8-24-14/h2-3,8,12-13,15H,4-7,9-11H2,1H3,(H,18,22)(H,19,21)/t12-,15+/m1/s1
InChIKeyKMAPNJFAWPCKKU-DOMZBBRYSA-N
MW351.47 g/mol
LogP0.77
Rot. Bonds5

About (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72887628) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID72887628
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CN1C1CCOCC1
InChIInChI=1S/C17H25N3O3S/c1-18-17(22)15-9-12(11-20(15)13-4-6-23-7-5-13)19-16(21)10-14-3-2-8-24-14/h2-3,8,12-13,15H,4-7,9-11H2,1H3,(H,18,22)(H,19,21)/t12-,15+/m1/s1
InChIKeyKMAPNJFAWPCKKU-DOMZBBRYSA-N
XLogP0.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide (CID 72887628) is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CN1C1CCOCC1.
What is the InChIKey of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is KMAPNJFAWPCKKU-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-18-17(22)15-9-12(11-20(15)13-4-6-23-7-5-13)19-16(21)10-14-3-2-8-24-14/h2-3,8,12-13,15H,4-7,9-11H2,1H3,(H,18,22)(H,19,21)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-thiophen-2-ylacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72887628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).