tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate

C20H24BrClN4O3S — CID 151454834

IUPACtert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2csc(-c3ccc(Br)c(Cl)c3)n2)C1
InChIInChI=1S/C20H24BrClN4O3S/c1-20(2,3)29-19(28)25-8-4-5-13(10-25)26(18(23)27)16-11-30-17(24-16)12-6-7-14(21)15(22)9-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,23,27)/t13-/m0/s1
InChIKeyPHFUWNUQEAVUGP-ZDUSSCGKSA-N
MW515.86 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate (PubChem CID 151454834) has the molecular formula C20H24BrClN4O3S and a molecular weight of 515.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate
PubChem CID151454834
Molecular FormulaC20H24BrClN4O3S
Molecular Weight515.86 g/mol
Exact Mass514.04
IUPAC Nametert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2csc(-c3ccc(Br)c(Cl)c3)n2)C1
InChIInChI=1S/C20H24BrClN4O3S/c1-20(2,3)29-19(28)25-8-4-5-13(10-25)26(18(23)27)16-11-30-17(24-16)12-6-7-14(21)15(22)9-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,23,27)/t13-/m0/s1
InChIKeyPHFUWNUQEAVUGP-ZDUSSCGKSA-N
XLogP5.51
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.86
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
CID 153401141
tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 150361951
tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 60597678
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 71648561
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401139
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
[3-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119592949
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate (CID 151454834) is tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2csc(-c3ccc(Br)c(Cl)c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate?
The InChIKey is PHFUWNUQEAVUGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24BrClN4O3S/c1-20(2,3)29-19(28)25-8-4-5-13(10-25)26(18(23)27)16-11-30-17(24-16)12-6-7-14(21)15(22)9-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,23,27)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate has a molecular weight of 515.86 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 151454834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).