tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate

C21H25N5O4S — CID 25232525

IUPACtert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1
InChIInChI=1S/C21H25N5O4S/c1-21(2,3)30-20(27)24-10-8-23(9-11-24)12-15-14-31-19-22-17(13-25(15)19)16-6-4-5-7-18(16)26(28)29/h4-7,13-14H,8-12H2,1-3H3
InChIKeyOQUGCBNQUWSWMQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 25232525) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID25232525
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1
InChIInChI=1S/C21H25N5O4S/c1-21(2,3)30-20(27)24-10-8-23(9-11-24)12-15-14-31-19-22-17(13-25(15)19)16-6-4-5-7-18(16)26(28)29/h4-7,13-14H,8-12H2,1-3H3
InChIKeyOQUGCBNQUWSWMQ-UHFFFAOYSA-N
XLogP4.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol
CID 157488923
tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
CID 59680103
tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
CID 143409782
tert-butyl 4-[(8-hydroxy-7-nitroquinolin-3-yl)methyl]piperazine-1-carboxylate
CID 166150226
tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene
CID 143409245
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
CID 160541989
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227
tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 155515167
4-methylsulfanyl-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 59680148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate (CID 25232525) is tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OQUGCBNQUWSWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-21(2,3)30-20(27)24-10-8-23(9-11-24)12-15-14-31-19-22-17(13-25(15)19)16-6-4-5-7-18(16)26(28)29/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25232525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).