3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide

C18H22N4O2S — CID 95724796

IUPAC3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@@H]2CCN(C(=O)CCc3csc(N)n3)C2)c1
InChIInChI=1S/C18H22N4O2S/c19-17(24)14-3-1-2-12(9-14)8-13-6-7-22(10-13)16(23)5-4-15-11-25-18(20)21-15/h1-3,9,11,13H,4-8,10H2,(H2,19,24)(H2,20,21)/t13-/m0/s1
InChIKeyBEDNSOGTAPCJES-ZDUSSCGKSA-N
MW358.47 g/mol
LogP1.85
Rot. Bonds6

About 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide

3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95724796) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID95724796
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@@H]2CCN(C(=O)CCc3csc(N)n3)C2)c1
InChIInChI=1S/C18H22N4O2S/c19-17(24)14-3-1-2-12(9-14)8-13-6-7-22(10-13)16(23)5-4-15-11-25-18(20)21-15/h1-3,9,11,13H,4-8,10H2,(H2,19,24)(H2,20,21)/t13-/m0/s1
InChIKeyBEDNSOGTAPCJES-ZDUSSCGKSA-N
XLogP1.85
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
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3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95729048
3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide (CID 95724796) is 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(C[C@@H]2CCN(C(=O)CCc3csc(N)n3)C2)c1.
What is the InChIKey of 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is BEDNSOGTAPCJES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c19-17(24)14-3-1-2-12(9-14)8-13-6-7-22(10-13)16(23)5-4-15-11-25-18(20)21-15/h1-3,9,11,13H,4-8,10H2,(H2,19,24)(H2,20,21)/t13-/m0/s1.
What are the key properties of 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide?
3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 358.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95724796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).