2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide

C20H24N6O2S2 — CID 158404486

IUPAC2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1
InChIInChI=1S/C20H24N6O2S2/c1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27/h4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24)/t12-/m0/s1
InChIKeyWBVUKKYQLJLYCB-LBPRGKRZSA-N
MW444.59 g/mol
LogP3.29
Rot. Bonds10

About 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 158404486) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID158404486
Molecular FormulaC20H24N6O2S2
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1
InChIInChI=1S/C20H24N6O2S2/c1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27/h4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24)/t12-/m0/s1
InChIKeyWBVUKKYQLJLYCB-LBPRGKRZSA-N
XLogP3.29
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 154653536
N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 159137425
[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-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154653986
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
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154996294
N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
CID 154653938
(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-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 154653584

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide (CID 158404486) is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1.
What is the InChIKey of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is WBVUKKYQLJLYCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27/h4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.59 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 158404486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).