tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

C19H29N3O5S — CID 46533009

IUPACtert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)27-18(25)22-10-8-21(9-11-22)17(24)14(7-13-28-4)20-16(23)15-6-5-12-26-15/h5-6,12,14H,7-11,13H2,1-4H3,(H,20,23)
InChIKeyQFPXQKVQHWIYJF-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (PubChem CID 46533009) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
PubChem CID46533009
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)27-18(25)22-10-8-21(9-11-22)17(24)14(7-13-28-4)20-16(23)15-6-5-12-26-15/h5-6,12,14H,7-11,13H2,1-4H3,(H,20,23)
InChIKeyQFPXQKVQHWIYJF-UHFFFAOYSA-N
XLogP2.21
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55344967
N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573941
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25409160
N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 38316469
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
tert-butyl 4-[2-(furan-2-carbonylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 30797213
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (CID 46533009) is tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The InChIKey is QFPXQKVQHWIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-19(2,3)27-18(25)22-10-8-21(9-11-22)17(24)14(7-13-28-4)20-16(23)15-6-5-12-26-15/h5-6,12,14H,7-11,13H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46533009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).