N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C26H33N7O3S2 — CID 140957808

IUPACN-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C26H33N7O3S2/c1-15-5-6-17(29-15)22-16(26(7-8-26)32-24(22)36)11-20(34)28-12-21-30-19(14-37-21)25-31-18(13-38-25)23(35)27-9-4-10-33(2)3/h13-15H,4-12H2,1-3H3,(H,27,35)(H,28,34)(H,32,36)/t15-/m0/s1
InChIKeyZENZFQOESSWNIA-HNNXBMFYSA-N
MW555.73 g/mol
LogP2.54
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 140957808) has the molecular formula C26H33N7O3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID140957808
Molecular FormulaC26H33N7O3S2
Molecular Weight555.73 g/mol
Exact Mass555.21
IUPAC NameN-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C26H33N7O3S2/c1-15-5-6-17(29-15)22-16(26(7-8-26)32-24(22)36)11-20(34)28-12-21-30-19(14-37-21)25-31-18(13-38-25)23(35)27-9-4-10-33(2)3/h13-15H,4-12H2,1-3H3,(H,27,35)(H,28,34)(H,32,36)/t15-/m0/s1
InChIKeyZENZFQOESSWNIA-HNNXBMFYSA-N
XLogP2.54
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 140957808) is N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZENZFQOESSWNIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33N7O3S2/c1-15-5-6-17(29-15)22-16(26(7-8-26)32-24(22)36)11-20(34)28-12-21-30-19(14-37-21)25-31-18(13-38-25)23(35)27-9-4-10-33(2)3/h13-15H,4-12H2,1-3H3,(H,27,35)(H,28,34)(H,32,36)/t15-/m0/s1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 555.73 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140957808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).