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

C25H34N4O3S — CID 91520132

IUPAC(1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)n1
InChIInChI=1S/C25H34N4O3S/c1-16(30)17-15-33-20(28-17)14-25(22(27)32)19-7-6-18(23(19)9-10-23)24(25,21(26)31)8-2-3-11-29-12-4-5-13-29/h6-7,15,18-19H,2-5,8-14H2,1H3,(H2,26,31)(H2,27,32)/t18-,19+,24+,25+/m1/s1
InChIKeyBXHFFMXMXSTCSH-DRTRNHDVSA-N
MW470.64 g/mol
LogP2.69
Rot. Bonds10

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

(1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91520132) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91520132
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name(1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)n1
InChIInChI=1S/C25H34N4O3S/c1-16(30)17-15-33-20(28-17)14-25(22(27)32)19-7-6-18(23(19)9-10-23)24(25,21(26)31)8-2-3-11-29-12-4-5-13-29/h6-7,15,18-19H,2-5,8-14H2,1H3,(H2,26,31)(H2,27,32)/t18-,19+,24+,25+/m1/s1
InChIKeyBXHFFMXMXSTCSH-DRTRNHDVSA-N
XLogP2.69
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)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 (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91520132) is (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(=O)c1csc(C[C@@]2(C(N)=O)[C@H]3C=C[C@H](C34CC4)[C@@]2(CCCCN2CCCC2)C(N)=O)n1.
What is the InChIKey of (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is BXHFFMXMXSTCSH-DRTRNHDVSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-16(30)17-15-33-20(28-17)14-25(22(27)32)19-7-6-18(23(19)9-10-23)24(25,21(26)31)8-2-3-11-29-12-4-5-13-29/h6-7,15,18-19H,2-5,8-14H2,1H3,(H2,26,31)(H2,27,32)/t18-,19+,24+,25+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 470.64 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-[(4-acetyl-1,3-thiazol-2-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91520132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).