tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate

C22H23N3O4S — CID 66695063

IUPACtert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)29-21(26)23-13-18(15-9-11-17(12-10-15)25(27)28)20-24-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,23,26)
InChIKeyJWBXSQIRCPVMBP-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate

tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate (PubChem CID 66695063) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
PubChem CID66695063
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nametert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)29-21(26)23-13-18(15-9-11-17(12-10-15)25(27)28)20-24-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,23,26)
InChIKeyJWBXSQIRCPVMBP-UHFFFAOYSA-N
XLogP5.37
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
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

2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 972919
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24816061
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
CID 57943192
tert-butyl N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 118514562
N-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 54773784
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-(4-nitrophenyl)propanamide
CID 172436332
Benzenemethanamine, N-methyl-4-[2-(4-nitrophenyl)-4-thiazolyl]-N-2-propenyl-
CID 5270981
Benzenemethanamine, N-methyl-4-[2-(4-nitrophenyl)-4-thiazolyl]-N-propyl-
CID 5270983
Benzenemethanamine, N,N-dimethyl-4-[2-(4-nitrophenyl)-4-thiazolyl]-
CID 5270984
2-{[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 2243274
N-benzyl-2-{[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl}acetamide
CID 2243295
Cambridge id 5624914
CID 3776904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate (CID 66695063) is tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate?
The InChIKey is JWBXSQIRCPVMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(2,3)29-21(26)23-13-18(15-9-11-17(12-10-15)25(27)28)20-24-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 66695063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).