tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate

C20H32N4O5S2 — CID 55991918

IUPACtert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C20H32N4O5S2/c1-20(2,3)29-19(26)23-13-11-22(12-14-23)10-7-21-18(25)17-16(6-15-30-17)31(27,28)24-8-4-5-9-24/h6,15H,4-5,7-14H2,1-3H3,(H,21,25)
InChIKeyNZUDCELRMFOSAJ-UHFFFAOYSA-N
MW472.63 g/mol
LogP1.82
Rot. Bonds6

About tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 55991918) has the molecular formula C20H32N4O5S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID55991918
Molecular FormulaC20H32N4O5S2
Molecular Weight472.63 g/mol
Exact Mass472.18
IUPAC Nametert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C20H32N4O5S2/c1-20(2,3)29-19(26)23-13-11-22(12-14-23)10-7-21-18(25)17-16(6-15-30-17)31(27,28)24-8-4-5-9-24/h6,15H,4-5,7-14H2,1-3H3,(H,21,25)
InChIKeyNZUDCELRMFOSAJ-UHFFFAOYSA-N
XLogP1.82
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate (CID 55991918) is tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is NZUDCELRMFOSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S2/c1-20(2,3)29-19(26)23-13-11-22(12-14-23)10-7-21-18(25)17-16(6-15-30-17)31(27,28)24-8-4-5-9-24/h6,15H,4-5,7-14H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).