tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate

C18H23N3O6S2 — CID 59007144

IUPACtert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2ccon2)s1
InChIInChI=1S/C18H23N3O6S2/c1-12-11-20(17(23)27-18(2,3)4)8-9-21(12)29(24,25)15-6-5-14(28-15)16(22)13-7-10-26-19-13/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyQBXOJLWGHNZJIH-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate

tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 59007144) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate
PubChem CID59007144
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Nametert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2ccon2)s1
InChIInChI=1S/C18H23N3O6S2/c1-12-11-20(17(23)27-18(2,3)4)8-9-21(12)29(24,25)15-6-5-14(28-15)16(22)13-7-10-26-19-13/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyQBXOJLWGHNZJIH-UHFFFAOYSA-N
XLogP2.60
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 59007117
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
[4-[5-(1H-imidazole-5-carbonyl)thiophen-2-yl]sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 24996662
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
CID 66727337
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate (CID 59007144) is tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2ccon2)s1.
What is the InChIKey of tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QBXOJLWGHNZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-12-11-20(17(23)27-18(2,3)4)8-9-21(12)29(24,25)15-6-5-14(28-15)16(22)13-7-10-26-19-13/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59007144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).