tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate

C23H32N4O7S2 — CID 59007117

IUPACtert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2cncn2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C23H32N4O7S2/c1-15-13-25(20(29)33-22(2,3)4)10-11-27(15)36(31,32)18-9-8-17(35-18)19(28)16-12-24-14-26(16)21(30)34-23(5,6)7/h8-9,12,14-15H,10-11,13H2,1-7H3
InChIKeyDTRFAHYSWPPMLV-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate

tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 59007117) has the molecular formula C23H32N4O7S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate
PubChem CID59007117
Molecular FormulaC23H32N4O7S2
Molecular Weight540.66 g/mol
Exact Mass540.17
IUPAC Nametert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2cncn2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C23H32N4O7S2/c1-15-13-25(20(29)33-22(2,3)4)10-11-27(15)36(31,32)18-9-8-17(35-18)19(28)16-12-24-14-26(16)21(30)34-23(5,6)7/h8-9,12,14-15H,10-11,13H2,1-7H3
InChIKeyDTRFAHYSWPPMLV-UHFFFAOYSA-N
XLogP3.59
TPSA128.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate
CID 59007144
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
[4-[5-(1H-imidazole-5-carbonyl)thiophen-2-yl]sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 24996662
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
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
CID 71635021
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate (CID 59007117) is tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(=O)c2cncn2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DTRFAHYSWPPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7S2/c1-15-13-25(20(29)33-22(2,3)4)10-11-27(15)36(31,32)18-9-8-17(35-18)19(28)16-12-24-14-26(16)21(30)34-23(5,6)7/h8-9,12,14-15H,10-11,13H2,1-7H3.
What are the key properties of tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate?
tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59007117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).