tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

C19H21Cl2N3O3S — CID 60597678

IUPACtert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H21Cl2N3O3S/c1-19(2,3)27-18(26)24-8-6-23(7-9-24)17(25)15-11-28-16(22-15)12-4-5-13(20)14(21)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUCVFYHAKZQKOLO-UHFFFAOYSA-N
MW442.37 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 60597678) has the molecular formula C19H21Cl2N3O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID60597678
Molecular FormulaC19H21Cl2N3O3S
Molecular Weight442.37 g/mol
Exact Mass441.07
IUPAC Nametert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H21Cl2N3O3S/c1-19(2,3)27-18(26)24-8-6-23(7-9-24)17(25)15-11-28-16(22-15)12-4-5-13(20)14(21)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUCVFYHAKZQKOLO-UHFFFAOYSA-N
XLogP4.81
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
[4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 60597279
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 60600926
N-tert-butyl-2-[4-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24547489
[3-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119592949
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 60597678) is tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is UCVFYHAKZQKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3S/c1-19(2,3)27-18(26)24-8-6-23(7-9-24)17(25)15-11-28-16(22-15)12-4-5-13(20)14(21)10-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 442.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 60597678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).