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

C25H35N5O3S — CID 67495059

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1
InChIKeyBDECQJVADYPISL-GMQQQROESA-N
MW485.65 g/mol
LogP1.54
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495059) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495059
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1
InChIKeyBDECQJVADYPISL-GMQQQROESA-N
XLogP1.54
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495059) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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)NCCCN3CCN(C)CC3)[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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is BDECQJVADYPISL-GMQQQROESA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 485.65 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(4-methylpiperazin-1-yl)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).