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

C25H36N4O3S — CID 67495852

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H36N4O3S/c1-4-29(5-2)13-7-6-12-26-23(31)21-17-8-9-18(25(17)10-11-25)22(21)24(32)27-14-20-28-19(15-33-20)16(3)30/h8-9,15,17-18,21-22H,4-7,10-14H2,1-3H3,(H,26,31)(H,27,32)/t17-,18+,21-,22-/m1/s1
InChIKeyGMWKYAXBAJVFQT-GMQQQROESA-N
MW472.66 g/mol
LogP3.03
Rot. Bonds12

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495852) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495852
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H36N4O3S/c1-4-29(5-2)13-7-6-12-26-23(31)21-17-8-9-18(25(17)10-11-25)22(21)24(32)27-14-20-28-19(15-33-20)16(3)30/h8-9,15,17-18,21-22H,4-7,10-14H2,1-3H3,(H,26,31)(H,27,32)/t17-,18+,21-,22-/m1/s1
InChIKeyGMWKYAXBAJVFQT-GMQQQROESA-N
XLogP3.03
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.03
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 (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495852) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is GMWKYAXBAJVFQT-GMQQQROESA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-4-29(5-2)13-7-6-12-26-23(31)21-17-8-9-18(25(17)10-11-25)22(21)24(32)27-14-20-28-19(15-33-20)16(3)30/h8-9,15,17-18,21-22H,4-7,10-14H2,1-3H3,(H,26,31)(H,27,32)/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-[4-(diethylamino)butyl]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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 472.66 g/mol, XLogP of 3.03, 12 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-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).