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

C22H24Br2N6O5S2 — CID 157396916

IUPAC4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(Br)cs2)CC1.O=C(O)c1nc(Br)cs1
InChIInChI=1S/C18H22BrN5O3S.C4H2BrNO2S/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)13-4-5-20-10-12(13)21-15(25)16-22-14(19)11-28-16;5-2-1-9-3(6-2)4(7)8/h4-5,10-11H,6-9H2,1-3H3,(H,21,25);1H,(H,7,8)
InChIKeyBMRIAUITYNGELZ-UHFFFAOYSA-N
MW676.41 g/mol
LogP5.21
Rot. Bonds4

About 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

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 (PubChem CID 157396916) has the molecular formula C22H24Br2N6O5S2 and a molecular weight of 676.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID157396916
Molecular FormulaC22H24Br2N6O5S2
Molecular Weight676.41 g/mol
Exact Mass673.96
IUPAC Name4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(Br)cs2)CC1.O=C(O)c1nc(Br)cs1
InChIInChI=1S/C18H22BrN5O3S.C4H2BrNO2S/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)13-4-5-20-10-12(13)21-15(25)16-22-14(19)11-28-16;5-2-1-9-3(6-2)4(7)8/h4-5,10-11H,6-9H2,1-3H3,(H,21,25);1H,(H,7,8)
InChIKeyBMRIAUITYNGELZ-UHFFFAOYSA-N
XLogP5.21
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.41
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

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 (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 59332368
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 162231885
tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569385
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 91507272
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162085304
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2nc(Br)cs2)CC1.O=C(O)c1nc(Br)cs1.
What is the InChIKey of 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?
The InChIKey is BMRIAUITYNGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O3S.C4H2BrNO2S/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)13-4-5-20-10-12(13)21-15(25)16-22-14(19)11-28-16;5-2-1-9-3(6-2)4(7)8/h4-5,10-11H,6-9H2,1-3H3,(H,21,25);1H,(H,7,8).
What are the key properties of 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?
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 has a molecular weight of 676.41 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157396916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).