5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

C20H19N7O2S2 — CID 155592710

IUPAC5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(C3CNC3)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C20H19N7O2S2/c1-10-7-14(25-26-17(10)24-19-22-12-5-3-4-6-13(12)30-19)27(2)20-23-15(18(28)29)16(31-20)11-8-21-9-11/h3-7,11,21H,8-9H2,1-2H3,(H,28,29)(H,22,24,26)
InChIKeyWASIFUSGHCPTDR-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.75
Rot. Bonds6

About 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592710) has the molecular formula C20H19N7O2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID155592710
Molecular FormulaC20H19N7O2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC Name5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(C3CNC3)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C20H19N7O2S2/c1-10-7-14(25-26-17(10)24-19-22-12-5-3-4-6-13(12)30-19)27(2)20-23-15(18(28)29)16(31-20)11-8-21-9-11/h3-7,11,21H,8-9H2,1-2H3,(H,28,29)(H,22,24,26)
InChIKeyWASIFUSGHCPTDR-UHFFFAOYSA-N
XLogP3.75
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (CID 155592710) is 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)c(C3CNC3)s2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WASIFUSGHCPTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S2/c1-10-7-14(25-26-17(10)24-19-22-12-5-3-4-6-13(12)30-19)27(2)20-23-15(18(28)29)16(31-20)11-8-21-9-11/h3-7,11,21H,8-9H2,1-2H3,(H,28,29)(H,22,24,26).
What are the key properties of 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).