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

C21H28N4O3S — CID 67496231

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)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)NCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C21H28N4O3S/c1-12(26)15-11-29-16(24-15)10-23-20(28)18-14-5-4-13(21(14)6-7-21)17(18)19(27)22-8-9-25(2)3/h4-5,11,13-14,17-18H,6-10H2,1-3H3,(H,22,27)(H,23,28)/t13-,14+,17-,18-/m1/s1
InChIKeyVUCXVPXSPHMSFI-LTCOOKNTSA-N
MW416.55 g/mol
LogP1.47
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496231) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496231
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)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)NCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C21H28N4O3S/c1-12(26)15-11-29-16(24-15)10-23-20(28)18-14-5-4-13(21(14)6-7-21)17(18)19(27)22-8-9-25(2)3/h4-5,11,13-14,17-18H,6-10H2,1-3H3,(H,22,27)(H,23,28)/t13-,14+,17-,18-/m1/s1
InChIKeyVUCXVPXSPHMSFI-LTCOOKNTSA-N
XLogP1.47
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496231) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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)NCCN(C)C)[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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is VUCXVPXSPHMSFI-LTCOOKNTSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-12(26)15-11-29-16(24-15)10-23-20(28)18-14-5-4-13(21(14)6-7-21)17(18)19(27)22-8-9-25(2)3/h4-5,11,13-14,17-18H,6-10H2,1-3H3,(H,22,27)(H,23,28)/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-(dimethylamino)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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 416.55 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 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-(dimethylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67496231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).