N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide

C19H24N4O3S — CID 11383671

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide
SMILESCN(C(=O)CC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1
InChIKeyOTVDTTAKAMCEFZ-JKSUJKDBSA-N
MW388.49 g/mol
LogP1.74
Rot. Bonds7

About N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide (PubChem CID 11383671) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide
PubChem CID11383671
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide
SMILESCN(C(=O)CC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1
InChIKeyOTVDTTAKAMCEFZ-JKSUJKDBSA-N
XLogP1.74
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide (CID 11383671) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide is CN(C(=O)CC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide?
The InChIKey is OTVDTTAKAMCEFZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide has a molecular weight of 388.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-(1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 11383671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).