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

C19H24BrN5O3S — CID 59332261

IUPACtert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN5O3S/c1-12-10-24(7-8-25(12)18(27)28-19(2,3)4)15-5-6-21-9-13(15)22-16(26)14-11-29-17(20)23-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,22,26)/t12-/m0/s1
InChIKeyGHQHYPUVWBYESC-LBPRGKRZSA-N
MW482.40 g/mol
LogP4.00
Rot. Bonds3

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

tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59332261) has the molecular formula C19H24BrN5O3S and a molecular weight of 482.40 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID59332261
Molecular FormulaC19H24BrN5O3S
Molecular Weight482.40 g/mol
Exact Mass481.08
IUPAC Nametert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrN5O3S/c1-12-10-24(7-8-25(12)18(27)28-19(2,3)4)15-5-6-21-9-13(15)22-16(26)14-11-29-17(20)23-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,22,26)/t12-/m0/s1
InChIKeyGHQHYPUVWBYESC-LBPRGKRZSA-N
XLogP4.00
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 59332261) is tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2ccncc2NC(=O)c2csc(Br)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GHQHYPUVWBYESC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24BrN5O3S/c1-12-10-24(7-8-25(12)18(27)28-19(2,3)4)15-5-6-21-9-13(15)22-16(26)14-11-29-17(20)23-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,22,26)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 482.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59332261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).