(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

C17H27N3OS — CID 70737374

IUPAC(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(C2CCCCC2)s1
InChIInChI=1S/C17H27N3OS/c1-19-17(21)15-9-13(18)10-20(15)11-14-7-8-16(22-14)12-5-3-2-4-6-12/h7-8,12-13,15H,2-6,9-11,18H2,1H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyHXMWSSGONWQGFB-HIFRSBDPSA-N
MW321.49 g/mol
LogP2.44
Rot. Bonds4

About (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 70737374) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID70737374
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(C2CCCCC2)s1
InChIInChI=1S/C17H27N3OS/c1-19-17(21)15-9-13(18)10-20(15)11-14-7-8-16(22-14)12-5-3-2-4-6-12/h7-8,12-13,15H,2-6,9-11,18H2,1H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyHXMWSSGONWQGFB-HIFRSBDPSA-N
XLogP2.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-amino-1-[(5-chlorothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 70779572
(2S,4R)-4-amino-N-methyl-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 56722804
1-[(5-cyclopentylthiophen-2-yl)methyl]pyrrolidin-3-amine
CID 77092531
(2S,4S)-4-amino-N-methyl-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56701641
1-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47424733
1-[(5-cyclohexylthiophen-2-yl)methyl]-3-methoxypyrrolidine
CID 77090707
(2S,4R)-4-amino-N-methyl-1-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 56719615
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
3-[1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 56717845
(2S,4R)-4-amino-1-(4-cyclopentylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 70740539
N-[[5-[(5-cyclopentylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
CID 72922009
(2S,4R)-4-amino-1-[(5-methoxy-2H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 70765873

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 70737374) is (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(C2CCCCC2)s1.
What is the InChIKey of (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HXMWSSGONWQGFB-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-19-17(21)15-9-13(18)10-20(15)11-14-7-8-16(22-14)12-5-3-2-4-6-12/h7-8,12-13,15H,2-6,9-11,18H2,1H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70737374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).