tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride

C27H37BrClN3O4S2 — CID 157300499

IUPACtert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride
SMILESCc1csc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br.Cc1csc2c(C3CCNCC3)noc12.Cl
InChIInChI=1S/C16H22BrNO3S.C11H14N2OS.ClH/c1-10-9-22-14(12(10)17)13(19)11-5-7-18(8-6-11)15(20)21-16(2,3)4;1-7-6-15-11-9(13-14-10(7)11)8-2-4-12-5-3-8;/h9,11H,5-8H2,1-4H3;6,8,12H,2-5H2,1H3;1H
InChIKeyKSFXOKUFLJJNDN-UHFFFAOYSA-N
MW647.10 g/mol
LogP7.74
Rot. Bonds3

About tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride

tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride (PubChem CID 157300499) has the molecular formula C27H37BrClN3O4S2 and a molecular weight of 647.10 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride
PubChem CID157300499
Molecular FormulaC27H37BrClN3O4S2
Molecular Weight647.10 g/mol
Exact Mass645.11
IUPAC Nametert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride
SMILESCc1csc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br.Cc1csc2c(C3CCNCC3)noc12.Cl
InChIInChI=1S/C16H22BrNO3S.C11H14N2OS.ClH/c1-10-9-22-14(12(10)17)13(19)11-5-7-18(8-6-11)15(20)21-16(2,3)4;1-7-6-15-11-9(13-14-10(7)11)8-2-4-12-5-3-8;/h9,11H,5-8H2,1-4H3;6,8,12H,2-5H2,1H3;1H
InChIKeyKSFXOKUFLJJNDN-UHFFFAOYSA-N
XLogP7.74
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.10
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride
CID 23112449
tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride
CID 161086439
tert-butyl 4-(1-methylthieno[3,2-c]pyrazol-3-yl)piperidine-1-carboxylate;methane;1-methyl-3-piperidin-4-ylthieno[3,2-c]pyrazole;hydrochloride
CID 157411724
tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride
CID 163433284
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
tert-butyl 4-(6-fluoro-7-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;ethane
CID 142164386
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
6-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 171922181
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride?
The IUPAC name of tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride (CID 157300499) is tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride?
The canonical SMILES for tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride is Cc1csc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1Br.Cc1csc2c(C3CCNCC3)noc12.Cl.
What is the InChIKey of tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride?
The InChIKey is KSFXOKUFLJJNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3S.C11H14N2OS.ClH/c1-10-9-22-14(12(10)17)13(19)11-5-7-18(8-6-11)15(20)21-16(2,3)4;1-7-6-15-11-9(13-14-10(7)11)8-2-4-12-5-3-8;/h9,11H,5-8H2,1-4H3;6,8,12H,2-5H2,1H3;1H.
What are the key properties of tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride?
tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride has a molecular weight of 647.10 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-methylthiophene-2-carbonyl)piperidine-1-carboxylate;6-methyl-3-piperidin-4-ylthieno[2,3-d][1,2]oxazole;hydrochloride is sourced from PubChem (CID 157300499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).