4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C19H20N6O4S2 — CID 10623842

IUPAC4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIInChI=1S/C19H20N6O4S2/c20-13-2-1-11(18(21)22)9-12(13)10-25-7-5-15(19(25)26)24-31(27,28)17-4-3-16(30-17)14-6-8-29-23-14/h1-4,6,8-9,15,24H,5,7,10,20H2,(H3,21,22)/t15-/m0/s1
InChIKeyJZYCCVRLQKHTCR-HNNXBMFYSA-N
MW460.54 g/mol
LogP1.35
Rot. Bonds7

About 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10623842) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10623842
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIInChI=1S/C19H20N6O4S2/c20-13-2-1-11(18(21)22)9-12(13)10-25-7-5-15(19(25)26)24-31(27,28)17-4-3-16(30-17)14-6-8-29-23-14/h1-4,6,8-9,15,24H,5,7,10,20H2,(H3,21,22)/t15-/m0/s1
InChIKeyJZYCCVRLQKHTCR-HNNXBMFYSA-N
XLogP1.35
TPSA168.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10623842) is 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1.
What is the InChIKey of 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is JZYCCVRLQKHTCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c20-13-2-1-11(18(21)22)9-12(13)10-25-7-5-15(19(25)26)24-31(27,28)17-4-3-16(30-17)14-6-8-29-23-14/h1-4,6,8-9,15,24H,5,7,10,20H2,(H3,21,22)/t15-/m0/s1.
What are the key properties of 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 460.54 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[(3S)-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10623842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).