2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C34H34FN7O3S2 — CID 155593687

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C34H34FN7O3S2/c1-21-23-11-6-7-18-42(31(23)40-39-30(21)38-33-36-25-12-4-5-13-27(25)46-33)34-37-29(32(43)44)28(47-34)14-9-19-45-26-16-15-22(20-24(26)35)10-8-17-41(2)3/h4-5,12-13,15-16,20H,6-7,9,11,14,17-19H2,1-3H3,(H,43,44)(H,36,38,39)
InChIKeyXBPIXWLQWSFFKR-UHFFFAOYSA-N
MW671.82 g/mol
LogP6.83
Rot. Bonds10

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593687) has the molecular formula C34H34FN7O3S2 and a molecular weight of 671.82 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593687
Molecular FormulaC34H34FN7O3S2
Molecular Weight671.82 g/mol
Exact Mass671.21
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C34H34FN7O3S2/c1-21-23-11-6-7-18-42(31(23)40-39-30(21)38-33-36-25-12-4-5-13-27(25)46-33)34-37-29(32(43)44)28(47-34)14-9-19-45-26-16-15-22(20-24(26)35)10-8-17-41(2)3/h4-5,12-13,15-16,20H,6-7,9,11,14,17-19H2,1-3H3,(H,43,44)(H,36,38,39)
InChIKeyXBPIXWLQWSFFKR-UHFFFAOYSA-N
XLogP6.83
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-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-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593687) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XBPIXWLQWSFFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O3S2/c1-21-23-11-6-7-18-42(31(23)40-39-30(21)38-33-36-25-12-4-5-13-27(25)46-33)34-37-29(32(43)44)28(47-34)14-9-19-45-26-16-15-22(20-24(26)35)10-8-17-41(2)3/h4-5,12-13,15-16,20H,6-7,9,11,14,17-19H2,1-3H3,(H,43,44)(H,36,38,39).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 671.82 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-9-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).