tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate

C20H26BrN5O3S — CID 59332368

IUPACtert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN5O3S/c1-5-13-11-25(8-9-26(13)19(28)29-20(2,3)4)16-6-7-22-10-14(16)23-17(27)15-12-30-18(21)24-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,23,27)/t13-/m1/s1
InChIKeyQILMJGJEEATJPW-CYBMUJFWSA-N
MW496.43 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate

tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 59332368) has the molecular formula C20H26BrN5O3S and a molecular weight of 496.43 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
PubChem CID59332368
Molecular FormulaC20H26BrN5O3S
Molecular Weight496.43 g/mol
Exact Mass495.09
IUPAC Nametert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN5O3S/c1-5-13-11-25(8-9-26(13)19(28)29-20(2,3)4)16-6-7-22-10-14(16)23-17(27)15-12-30-18(21)24-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,23,27)/t13-/m1/s1
InChIKeyQILMJGJEEATJPW-CYBMUJFWSA-N
XLogP4.39
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261
4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 157396916
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 58182165
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
CID 68745558
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
CID 66807308
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate (CID 59332368) is tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is QILMJGJEEATJPW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26BrN5O3S/c1-5-13-11-25(8-9-26(13)19(28)29-20(2,3)4)16-6-7-22-10-14(16)23-17(27)15-12-30-18(21)24-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,23,27)/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 496.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 59332368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).