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

C16H19N3O4S — CID 91147770

IUPAC(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cscn1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)18(9-8-12-10-24-11-17-12)15(20)23-14-6-4-13(5-7-14)19(21)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGPBHOHNWTJZGHA-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.89
Rot. Bonds5

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

(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate (PubChem CID 91147770) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
PubChem CID91147770
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cscn1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)18(9-8-12-10-24-11-17-12)15(20)23-14-6-4-13(5-7-14)19(21)22/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGPBHOHNWTJZGHA-UHFFFAOYSA-N
XLogP3.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.89
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

cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
CID 174498668
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
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CID 139073929
2-hydroxy-N-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 86797945
2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63823726
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
N-(4-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27285386
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate (CID 91147770) is (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate is CC(C)(C)N(CCc1cscn1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate?
The InChIKey is GPBHOHNWTJZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2,3)18(9-8-12-10-24-11-17-12)15(20)23-14-6-4-13(5-7-14)19(21)22/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate?
(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate has a molecular weight of 349.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 91147770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).