N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

C18H17N3O3S2 — CID 26695390

IUPACN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc(-c2cccs2)n1
InChIInChI=1S/C18H17N3O3S2/c1-12(13-5-3-6-15(9-13)21(23)24)20(2)17(22)10-14-11-26-18(19-14)16-7-4-8-25-16/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1
InChIKeyFRXLPXKPWUZYOX-LBPRGKRZSA-N
MW387.49 g/mol
LogP4.54
Rot. Bonds6

About N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 26695390) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID26695390
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc(-c2cccs2)n1
InChIInChI=1S/C18H17N3O3S2/c1-12(13-5-3-6-15(9-13)21(23)24)20(2)17(22)10-14-11-26-18(19-14)16-7-4-8-25-16/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1
InChIKeyFRXLPXKPWUZYOX-LBPRGKRZSA-N
XLogP4.54
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (CID 26695390) is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cc1csc(-c2cccs2)n1.
What is the InChIKey of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is FRXLPXKPWUZYOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-12(13-5-3-6-15(9-13)21(23)24)20(2)17(22)10-14-11-26-18(19-14)16-7-4-8-25-16/h3-9,11-12H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 387.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 26695390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).