tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate

C26H41N5O4S — CID 90722784

IUPACtert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCNC(=O)Nc1sc(C(=O)N(CCC)n2ccnc2)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N5O4S/c1-7-9-10-11-12-13-14-28-25(34)29-22-20(24(33)35-26(4,5)6)19(3)21(36-22)23(32)31(16-8-2)30-17-15-27-18-30/h15,17-18H,7-14,16H2,1-6H3,(H2,28,29,34)
InChIKeyCPUZHHRMHJLLKV-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.88
Rot. Bonds13

About tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate

tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 90722784) has the molecular formula C26H41N5O4S and a molecular weight of 519.71 g/mol. Its IUPAC name is tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
PubChem CID90722784
Molecular FormulaC26H41N5O4S
Molecular Weight519.71 g/mol
Exact Mass519.29
IUPAC Nametert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCNC(=O)Nc1sc(C(=O)N(CCC)n2ccnc2)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N5O4S/c1-7-9-10-11-12-13-14-28-25(34)29-22-20(24(33)35-26(4,5)6)19(3)21(36-22)23(32)31(16-8-2)30-17-15-27-18-30/h15,17-18H,7-14,16H2,1-6H3,(H2,28,29,34)
InChIKeyCPUZHHRMHJLLKV-UHFFFAOYSA-N
XLogP5.88
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
CID 22053776
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 118016367
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
CID 3456743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate (CID 90722784) is tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate is CCCCCCCCNC(=O)Nc1sc(C(=O)N(CCC)n2ccnc2)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is CPUZHHRMHJLLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4S/c1-7-9-10-11-12-13-14-28-25(34)29-22-20(24(33)35-26(4,5)6)19(3)21(36-22)23(32)31(16-8-2)30-17-15-27-18-30/h15,17-18H,7-14,16H2,1-6H3,(H2,28,29,34).
What are the key properties of tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate?
tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 90722784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).