tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate

C19H29N5O4S — CID 97256056

IUPACtert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1
InChIInChI=1S/C19H29N5O4S/c1-12-10-24(18(27)28-19(3,4)5)13(2)9-23(12)15(25)8-14-11-29-17(21-14)22-7-6-20-16(22)26/h11-13H,6-10H2,1-5H3,(H,20,26)/t12-,13-/m0/s1
InChIKeyYEUIDQFPDHUOEL-STQMWFEESA-N
MW423.54 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate

tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 97256056) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
PubChem CID97256056
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC Nametert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1
InChIInChI=1S/C19H29N5O4S/c1-12-10-24(18(27)28-19(3,4)5)13(2)9-23(12)15(25)8-14-11-29-17(21-14)22-7-6-20-16(22)26/h11-13H,6-10H2,1-5H3,(H,20,26)/t12-,13-/m0/s1
InChIKeyYEUIDQFPDHUOEL-STQMWFEESA-N
XLogP2.07
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate (CID 97256056) is tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1.
What is the InChIKey of tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is YEUIDQFPDHUOEL-STQMWFEESA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-12-10-24(18(27)28-19(3,4)5)13(2)9-23(12)15(25)8-14-11-29-17(21-14)22-7-6-20-16(22)26/h11-13H,6-10H2,1-5H3,(H,20,26)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2,5-dimethyl-4-[2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 97256056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).