[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate

C18H22BrN5O3S — CID 68745558

IUPAC[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
SMILESCC(C)(Cc1ccncc1NC(=O)c1csc(Br)n1)OC(=O)N1CCNCC1
InChIInChI=1S/C18H22BrN5O3S/c1-18(2,27-17(26)24-7-5-20-6-8-24)9-12-3-4-21-10-13(12)22-15(25)14-11-28-16(19)23-14/h3-4,10-11,20H,5-9H2,1-2H3,(H,22,25)
InChIKeyKRJMBARRWYQGQT-UHFFFAOYSA-N
MW468.38 g/mol
LogP2.92
Rot. Bonds5

About [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate

[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate (PubChem CID 68745558) has the molecular formula C18H22BrN5O3S and a molecular weight of 468.38 g/mol. Its IUPAC name is [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
PubChem CID68745558
Molecular FormulaC18H22BrN5O3S
Molecular Weight468.38 g/mol
Exact Mass467.06
IUPAC Name[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
SMILESCC(C)(Cc1ccncc1NC(=O)c1csc(Br)n1)OC(=O)N1CCNCC1
InChIInChI=1S/C18H22BrN5O3S/c1-18(2,27-17(26)24-7-5-20-6-8-24)9-12-3-4-21-10-13(12)22-15(25)14-11-28-16(19)23-14/h3-4,10-11,20H,5-9H2,1-2H3,(H,22,25)
InChIKeyKRJMBARRWYQGQT-UHFFFAOYSA-N
XLogP2.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 59332368
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;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 162231885
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
[2-methyl-1-(6-phenyl-2-pyridinyl)propan-2-yl] piperazine-1-carboxylate
CID 69017224
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 59496775
2-(3-oxopiperazin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24954454
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
2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 25096001
2-(7-chloro-1-hydroxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 90892435
2-(1H-indazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098127
N-(4-piperazin-1-yl-3-pyridinyl)-6-pyridin-4-ylpyridine-2-carboxamide
CID 25176181

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate?
The IUPAC name of [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate (CID 68745558) is [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate.
What is the SMILES notation for [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate?
The canonical SMILES for [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate is CC(C)(Cc1ccncc1NC(=O)c1csc(Br)n1)OC(=O)N1CCNCC1.
What is the InChIKey of [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate?
The InChIKey is KRJMBARRWYQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O3S/c1-18(2,27-17(26)24-7-5-20-6-8-24)9-12-3-4-21-10-13(12)22-15(25)14-11-28-16(19)23-14/h3-4,10-11,20H,5-9H2,1-2H3,(H,22,25).
What are the key properties of [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate?
[1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate has a molecular weight of 468.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate is sourced from PubChem (CID 68745558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).