N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide

C25H28ClN5OS — CID 42811291

IUPACN-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1
InChIInChI=1S/C25H28ClN5OS/c1-25(2,3)28-23(32)30-13-11-29(12-14-30)16-20-22(17-7-5-4-6-8-17)27-24-31(20)19-10-9-18(26)15-21(19)33-24/h4-10,15H,11-14,16H2,1-3H3,(H,28,32)
InChIKeyNPCSBMJDVMNIFE-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.50
Rot. Bonds3

About N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide

N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide (PubChem CID 42811291) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide
PubChem CID42811291
Molecular FormulaC25H28ClN5OS
Molecular Weight482.05 g/mol
Exact Mass481.17
IUPAC NameN-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1
InChIInChI=1S/C25H28ClN5OS/c1-25(2,3)28-23(32)30-13-11-29(12-14-30)16-20-22(17-7-5-4-6-8-17)27-24-31(20)19-10-9-18(26)15-21(19)33-24/h4-10,15H,11-14,16H2,1-3H3,(H,28,32)
InChIKeyNPCSBMJDVMNIFE-UHFFFAOYSA-N
XLogP5.50
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42811357
4-[[6-methoxy-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42811623
cyclopropyl-[4-[[2-(3-methoxyphenyl)-6-methylimidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]methanone
CID 42811179
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
N-tert-butyl-4-[[2-phenyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxamide
CID 83279698
1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 134843312
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidine-4-carboxylic acid
CID 2759641
(2-chlorophenyl)-[4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 42811274
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
4-[(2-amino-1,3-thiazol-5-yl)methyl]-N-tert-butylpiperazine-1-carboxamide
CID 120903889
(2-chlorophenyl)-[4-[[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 83285872
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide (CID 42811291) is N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1.
What is the InChIKey of N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide?
The InChIKey is NPCSBMJDVMNIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-25(2,3)28-23(32)30-13-11-29(12-14-30)16-20-22(17-7-5-4-6-8-17)27-24-31(20)19-10-9-18(26)15-21(19)33-24/h4-10,15H,11-14,16H2,1-3H3,(H,28,32).
What are the key properties of N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 42811291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).