N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide

C18H24N6OS3 — CID 155003183

IUPACN-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(N(C)S(C)=O)cc3s2)nc1
InChIInChI=1S/C18H24N6OS3/c1-12(8-19-17-20-10-14(26-3)11-21-17)9-22-18-23-15-6-5-13(7-16(15)27-18)24(2)28(4)25/h5-7,10-12H,8-9H2,1-4H3,(H,22,23)(H,19,20,21)
InChIKeyNGQSDEPQCPDLDP-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.70
Rot. Bonds9

About N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide

N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide (PubChem CID 155003183) has the molecular formula C18H24N6OS3 and a molecular weight of 436.63 g/mol. Its IUPAC name is N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
PubChem CID155003183
Molecular FormulaC18H24N6OS3
Molecular Weight436.63 g/mol
Exact Mass436.12
IUPAC NameN-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(N(C)S(C)=O)cc3s2)nc1
InChIInChI=1S/C18H24N6OS3/c1-12(8-19-17-20-10-14(26-3)11-21-17)9-22-18-23-15-6-5-13(7-16(15)27-18)24(2)28(4)25/h5-7,10-12H,8-9H2,1-4H3,(H,22,23)(H,19,20,21)
InChIKeyNGQSDEPQCPDLDP-UHFFFAOYSA-N
XLogP3.70
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
CID 154653603
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-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 158404486
(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 155002933
5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154996294
[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)-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-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154653986
N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
CID 154653938
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154653482

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide?
The IUPAC name of N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide (CID 155003183) is N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide.
What is the SMILES notation for N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide?
The canonical SMILES for N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide is CSc1cnc(NCC(C)CNc2nc3ccc(N(C)S(C)=O)cc3s2)nc1.
What is the InChIKey of N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide?
The InChIKey is NGQSDEPQCPDLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS3/c1-12(8-19-17-20-10-14(26-3)11-21-17)9-22-18-23-15-6-5-13(7-16(15)27-18)24(2)28(4)25/h5-7,10-12H,8-9H2,1-4H3,(H,22,23)(H,19,20,21).
What are the key properties of N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide?
N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide has a molecular weight of 436.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide is sourced from PubChem (CID 155003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).