tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate

C21H26N2O4S — CID 66614080

IUPACtert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)27-19(24)12-14-4-6-16(7-5-14)20-22-13-18(28-20)15-8-10-17(11-9-15)23(25)26/h8-11,13-14,16H,4-7,12H2,1-3H3
InChIKeyCMXWUSBCILROMU-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate

tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate (PubChem CID 66614080) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
PubChem CID66614080
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nametert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)27-19(24)12-14-4-6-16(7-5-14)20-22-13-18(28-20)15-8-10-17(11-9-15)23(25)26/h8-11,13-14,16H,4-7,12H2,1-3H3
InChIKeyCMXWUSBCILROMU-UHFFFAOYSA-N
XLogP5.72
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.72
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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Related Compounds

N'-acetyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetohydrazide
CID 66614022
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
CID 66610007
methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
CID 141330792
2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid
CID 174686257
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
ethyl 2-[4-[5-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetate
CID 66609665
tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate
CID 126819884
(4R,5R)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
CID 1422834
(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
CID 1422831
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
CID 175863126
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 87571702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate (CID 66614080) is tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The InChIKey is CMXWUSBCILROMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)27-19(24)12-14-4-6-16(7-5-14)20-22-13-18(28-20)15-8-10-17(11-9-15)23(25)26/h8-11,13-14,16H,4-7,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate has a molecular weight of 402.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate is sourced from PubChem (CID 66614080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).