2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C36H39FN8O3S2 — CID 176546313

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCCCCN(c1cc(C)c(Nc2nc3c(s2)C=C=C=C3)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C36H39FN8O3S2/c1-24-22-31(42-43-33(24)41-35-39-27-13-6-7-14-29(27)49-35)45(20-9-5-8-18-38-2)36-40-32(34(46)47)30(50-36)15-11-21-48-28-17-16-25(23-26(28)37)12-10-19-44(3)4/h13-14,16-17,22-23,38H,5,8-9,11,15,18-21H2,1-4H3,(H,46,47)(H,39,41,43)
InChIKeyBMUCGUZWXNSJGL-UHFFFAOYSA-N
MW714.89 g/mol
LogP6.53
Rot. Bonds17

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 176546313) has the molecular formula C36H39FN8O3S2 and a molecular weight of 714.89 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID176546313
Molecular FormulaC36H39FN8O3S2
Molecular Weight714.89 g/mol
Exact Mass714.26
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCCCCN(c1cc(C)c(Nc2nc3c(s2)C=C=C=C3)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C36H39FN8O3S2/c1-24-22-31(42-43-33(24)41-35-39-27-13-6-7-14-29(27)49-35)45(20-9-5-8-18-38-2)36-40-32(34(46)47)30(50-36)15-11-21-48-28-17-16-25(23-26(28)37)12-10-19-44(3)4/h13-14,16-17,22-23,38H,5,8-9,11,15,18-21H2,1-4H3,(H,46,47)(H,39,41,43)
InChIKeyBMUCGUZWXNSJGL-UHFFFAOYSA-N
XLogP6.53
TPSA128.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 176546313) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCCCCCN(c1cc(C)c(Nc2nc3c(s2)C=C=C=C3)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BMUCGUZWXNSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O3S2/c1-24-22-31(42-43-33(24)41-35-39-27-13-6-7-14-29(27)49-35)45(20-9-5-8-18-38-2)36-40-32(34(46)47)30(50-36)15-11-21-48-28-17-16-25(23-26(28)37)12-10-19-44(3)4/h13-14,16-17,22-23,38H,5,8-9,11,15,18-21H2,1-4H3,(H,46,47)(H,39,41,43).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 714.89 g/mol, XLogP of 6.53, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-(methylamino)pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 176546313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).