tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C26H31N5O3S — CID 59318081

IUPACtert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCc1sc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C26H31N5O3S/c1-5-20-22(18-9-7-6-8-10-18)28-24(35-20)29-23(32)19-11-12-21(27-17-19)30-13-15-31(16-14-30)25(33)34-26(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H,28,29,32)
InChIKeyUYOOKXHIXVTMIW-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 59318081) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID59318081
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Nametert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCc1sc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C26H31N5O3S/c1-5-20-22(18-9-7-6-8-10-18)28-24(35-20)29-23(32)19-11-12-21(27-17-19)30-13-15-31(16-14-30)25(33)34-26(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H,28,29,32)
InChIKeyUYOOKXHIXVTMIW-UHFFFAOYSA-N
XLogP5.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 59318113
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 86641503
ethyl 4-phenyl-2-[[6-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 59318106
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
1-(4-chlorobenzoyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 17119299
4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 59318081) is tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CCc1sc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UYOOKXHIXVTMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-5-20-22(18-9-7-6-8-10-18)28-24(35-20)29-23(32)19-11-12-21(27-17-19)30-13-15-31(16-14-30)25(33)34-26(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H,28,29,32).
What are the key properties of tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59318081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).