(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

C29H37N7OS2 — CID 154653457

IUPAC(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
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(CN(Cc6ccccc6)C5)C4)cc3s2)nc1.[H][H].[H][H]
InChIInChI=1S/C29H33N7OS2.2H2/c1-20(11-30-27-31-13-23(38-2)14-32-27)12-33-28-34-24-9-8-22(10-25(24)39-28)26(37)36-18-29(19-36)16-35(17-29)15-21-6-4-3-5-7-21;;/h3-10,13-14,20H,11-12,15-19H2,1-2H3,(H,33,34)(H,30,31,32);2*1H/t20-;;/m0../s1
InChIKeyMBHTYHUSZDYXCF-FJSYBICCSA-N
MW563.80 g/mol
LogP5.42
Rot. Bonds10

About (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

(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 (PubChem CID 154653457) has the molecular formula C29H37N7OS2 and a molecular weight of 563.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154653457
Molecular FormulaC29H37N7OS2
Molecular Weight563.80 g/mol
Exact Mass563.25
IUPAC Name(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
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(CN(Cc6ccccc6)C5)C4)cc3s2)nc1.[H][H].[H][H]
InChIInChI=1S/C29H33N7OS2.2H2/c1-20(11-30-27-31-13-23(38-2)14-32-27)12-33-28-34-24-9-8-22(10-25(24)39-28)26(37)36-18-29(19-36)16-35(17-29)15-21-6-4-3-5-7-21;;/h3-10,13-14,20H,11-12,15-19H2,1-2H3,(H,33,34)(H,30,31,32);2*1H/t20-;;/m0../s1
InChIKeyMBHTYHUSZDYXCF-FJSYBICCSA-N
XLogP5.42
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

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-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005881
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)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 158404486
N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 159137425
2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154653986
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
ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
CID 154653603
N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
CID 155003183
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
(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 155002933

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(CN(Cc6ccccc6)C5)C4)cc3s2)nc1.[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is MBHTYHUSZDYXCF-FJSYBICCSA-N. The full InChI is InChI=1S/C29H33N7OS2.2H2/c1-20(11-30-27-31-13-23(38-2)14-32-27)12-33-28-34-24-9-8-22(10-25(24)39-28)26(37)36-18-29(19-36)16-35(17-29)15-21-6-4-3-5-7-21;;/h3-10,13-14,20H,11-12,15-19H2,1-2H3,(H,33,34)(H,30,31,32);2*1H/t20-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 563.80 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).