(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C22H27N5O4S — CID 67495596

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN3CCNC3=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C22H27N5O4S/c1-12(28)15-11-32-16(26-15)10-25-20(30)18-14-3-2-13(22(14)4-5-22)17(18)19(29)23-6-8-27-9-7-24-21(27)31/h2-3,11,13-14,17-18H,4-10H2,1H3,(H,23,29)(H,24,31)(H,25,30)/t13-,14+,17-,18-/m1/s1
InChIKeyBFHKMHULOMZLOX-LTCOOKNTSA-N
MW457.56 g/mol
LogP0.93
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495596) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495596
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN3CCNC3=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C22H27N5O4S/c1-12(28)15-11-32-16(26-15)10-25-20(30)18-14-3-2-13(22(14)4-5-22)17(18)19(29)23-6-8-27-9-7-24-21(27)31/h2-3,11,13-14,17-18H,4-10H2,1H3,(H,23,29)(H,24,31)(H,25,30)/t13-,14+,17-,18-/m1/s1
InChIKeyBFHKMHULOMZLOX-LTCOOKNTSA-N
XLogP0.93
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495596) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN3CCNC3=O)[C@H]3C=C[C@@H]2C32CC2)n1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is BFHKMHULOMZLOX-LTCOOKNTSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-12(28)15-11-32-16(26-15)10-25-20(30)18-14-3-2-13(22(14)4-5-22)17(18)19(29)23-6-8-27-9-7-24-21(27)31/h2-3,11,13-14,17-18H,4-10H2,1H3,(H,23,29)(H,24,31)(H,25,30)/t13-,14+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 457.56 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).