(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide

C16H19N3O4S — CID 124607381

IUPAC(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CSCN1C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C16H19N3O4S/c1-17(12-5-6-12)16(21)14-9-24-10-18(14)15(20)8-11-3-2-4-13(7-11)19(22)23/h2-4,7,12,14H,5-6,8-10H2,1H3/t14-/m0/s1
InChIKeyJCCIYJNTNSIMMG-AWEZNQCLSA-N
MW349.41 g/mol
LogP1.66
Rot. Bonds5

About (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 124607381) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
PubChem CID124607381
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CSCN1C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C16H19N3O4S/c1-17(12-5-6-12)16(21)14-9-24-10-18(14)15(20)8-11-3-2-4-13(7-11)19(22)23/h2-4,7,12,14H,5-6,8-10H2,1H3/t14-/m0/s1
InChIKeyJCCIYJNTNSIMMG-AWEZNQCLSA-N
XLogP1.66
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxycyclohexyl)-N-methyl-3-(3-nitrophenyl)propanamide
CID 75361793
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
N-(2-methylpropyl)-3-[2-(4-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 60609238
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039
(4R)-3-[2-(4-methoxyphenyl)acetyl]-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 95302302
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632

Frequently Asked Questions

What is the IUPAC name of (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide (CID 124607381) is (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide is CN(C(=O)[C@@H]1CSCN1C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is JCCIYJNTNSIMMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-17(12-5-6-12)16(21)14-9-24-10-18(14)15(20)8-11-3-2-4-13(7-11)19(22)23/h2-4,7,12,14H,5-6,8-10H2,1H3/t14-/m0/s1.
What are the key properties of (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-cyclopropyl-N-methyl-3-[2-(3-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 124607381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).