N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide

C34H37N11O2S — CID 161433046

IUPACN-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide
SMILES[C-]#[N+]c1cn(-c2nc3ccc(CNC(=O)C=C)cc3s2)nc1/N=N/c1c(NCCCOC)nc(CC)nc1Nc1c(C)cc(C)cc1C
InChIInChI=1S/C34H37N11O2S/c1-8-27-39-32(36-13-10-14-47-7)30(33(40-27)41-29-21(4)15-20(3)16-22(29)5)42-43-31-25(35-6)19-45(44-31)34-38-24-12-11-23(17-26(24)48-34)18-37-28(46)9-2/h9,11-12,15-17,19H,2,8,10,13-14,18H2,1,3-5,7H3,(H,37,46)(H2,36,39,40,41)/b43-42+
InChIKeyZHASBHFGDOAJQM-HBSCQBRPSA-N
MW663.81 g/mol
LogP7.72
Rot. Bonds14

About N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide

N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide (PubChem CID 161433046) has the molecular formula C34H37N11O2S and a molecular weight of 663.81 g/mol. Its IUPAC name is N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide
PubChem CID161433046
Molecular FormulaC34H37N11O2S
Molecular Weight663.81 g/mol
Exact Mass663.29
IUPAC NameN-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide
SMILES[C-]#[N+]c1cn(-c2nc3ccc(CNC(=O)C=C)cc3s2)nc1/N=N/c1c(NCCCOC)nc(CC)nc1Nc1c(C)cc(C)cc1C
InChIInChI=1S/C34H37N11O2S/c1-8-27-39-32(36-13-10-14-47-7)30(33(40-27)41-29-21(4)15-20(3)16-22(29)5)42-43-31-25(35-6)19-45(44-31)34-38-24-12-11-23(17-26(24)48-34)18-37-28(46)9-2/h9,11-12,15-17,19H,2,8,10,13-14,18H2,1,3-5,7H3,(H,37,46)(H2,36,39,40,41)/b43-42+
InChIKeyZHASBHFGDOAJQM-HBSCQBRPSA-N
XLogP7.72
TPSA147.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide (CID 161433046) is N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide is [C-]#[N+]c1cn(-c2nc3ccc(CNC(=O)C=C)cc3s2)nc1/N=N/c1c(NCCCOC)nc(CC)nc1Nc1c(C)cc(C)cc1C.
What is the InChIKey of N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide?
The InChIKey is ZHASBHFGDOAJQM-HBSCQBRPSA-N. The full InChI is InChI=1S/C34H37N11O2S/c1-8-27-39-32(36-13-10-14-47-7)30(33(40-27)41-29-21(4)15-20(3)16-22(29)5)42-43-31-25(35-6)19-45(44-31)34-38-24-12-11-23(17-26(24)48-34)18-37-28(46)9-2/h9,11-12,15-17,19H,2,8,10,13-14,18H2,1,3-5,7H3,(H,37,46)(H2,36,39,40,41)/b43-42+.
What are the key properties of N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide?
N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide has a molecular weight of 663.81 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[[2-ethyl-4-(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-isocyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 161433046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).