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

C23H30N4O3S — CID 67495892

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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)NCC3CCNCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C23H30N4O3S/c1-13(28)17-12-31-18(27-17)11-26-22(30)20-16-3-2-15(23(16)6-7-23)19(20)21(29)25-10-14-4-8-24-9-5-14/h2-3,12,14-16,19-20,24H,4-11H2,1H3,(H,25,29)(H,26,30)/t15-,16+,19-,20-/m1/s1
InChIKeyIBGJTBAYLPFSQH-WOUAJJJCSA-N
MW442.59 g/mol
LogP1.91
Rot. Bonds7

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495892) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495892
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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)NCC3CCNCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C23H30N4O3S/c1-13(28)17-12-31-18(27-17)11-26-22(30)20-16-3-2-15(23(16)6-7-23)19(20)21(29)25-10-14-4-8-24-9-5-14/h2-3,12,14-16,19-20,24H,4-11H2,1H3,(H,25,29)(H,26,30)/t15-,16+,19-,20-/m1/s1
InChIKeyIBGJTBAYLPFSQH-WOUAJJJCSA-N
XLogP1.91
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.91
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-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495892) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)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)NCC3CCNCC3)[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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is IBGJTBAYLPFSQH-WOUAJJJCSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-13(28)17-12-31-18(27-17)11-26-22(30)20-16-3-2-15(23(16)6-7-23)19(20)21(29)25-10-14-4-8-24-9-5-14/h2-3,12,14-16,19-20,24H,4-11H2,1H3,(H,25,29)(H,26,30)/t15-,16+,19-,20-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(piperidin-4-ylmethyl)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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.91, 7 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-(piperidin-4-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).