2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C21H23N5O4S2 — CID 25330286

IUPAC2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H23N5O4S2/c1-13-14(2)25(10-17-7-4-8-30-17)21(22-13)32-12-19(27)24-20-23-18(11-31-20)15-5-3-6-16(9-15)26(28)29/h3,5-6,9,11,17H,4,7-8,10,12H2,1-2H3,(H,23,24,27)/t17-/m0/s1
InChIKeyVKDSWHFRHHETOF-KRWDZBQOSA-N
MW473.58 g/mol
LogP4.44
Rot. Bonds8

About 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 25330286) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID25330286
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H23N5O4S2/c1-13-14(2)25(10-17-7-4-8-30-17)21(22-13)32-12-19(27)24-20-23-18(11-31-20)15-5-3-6-16(9-15)26(28)29/h3,5-6,9,11,17H,4,7-8,10,12H2,1-2H3,(H,23,24,27)/t17-/m0/s1
InChIKeyVKDSWHFRHHETOF-KRWDZBQOSA-N
XLogP4.44
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 97077643
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17383589
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19726596
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378142
2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19718265
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9454071
N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 46812874
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42918637
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 25330286) is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1nc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is VKDSWHFRHHETOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-13-14(2)25(10-17-7-4-8-30-17)21(22-13)32-12-19(27)24-20-23-18(11-31-20)15-5-3-6-16(9-15)26(28)29/h3,5-6,9,11,17H,4,7-8,10,12H2,1-2H3,(H,23,24,27)/t17-/m0/s1.
What are the key properties of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 25330286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).