[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C21H26N6O3S2 — CID 155005881

IUPAC[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(O)O)cc3s2)nc1
InChIInChI=1S/C21H26N6O3S2/c1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30/h3-4,7,10-12,16,19,29-30H,5-6,8-9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,16?/m0/s1
InChIKeyWWKTYWHKAAERQC-HKALDPMFSA-N
MW474.61 g/mol
LogP2.49
Rot. Bonds9

About [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 155005881) has the molecular formula C21H26N6O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID155005881
Molecular FormulaC21H26N6O3S2
Molecular Weight474.61 g/mol
Exact Mass474.15
IUPAC Name[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(O)O)cc3s2)nc1
InChIInChI=1S/C21H26N6O3S2/c1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30/h3-4,7,10-12,16,19,29-30H,5-6,8-9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,16?/m0/s1
InChIKeyWWKTYWHKAAERQC-HKALDPMFSA-N
XLogP2.49
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Related Compounds

1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 158404486
2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 154653536
2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154653986
N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 159137425
(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;molecular hydrogen
CID 154653457
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 154653478
5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154996294
7-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154653449
ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
CID 154653603
(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 155002933
N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
CID 155003183

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 155005881) is [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC4C(O)O)cc3s2)nc1.
What is the InChIKey of [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is WWKTYWHKAAERQC-HKALDPMFSA-N. The full InChI is InChI=1S/C21H26N6O3S2/c1-12(8-22-20-23-10-14(31-2)11-24-20)9-25-21-26-15-4-3-13(7-17(15)32-21)18(28)27-6-5-16(27)19(29)30/h3-4,7,10-12,16,19,29-30H,5-6,8-9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,16?/m0/s1.
What are the key properties of [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 474.61 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 155005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).