(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine

C20H27N7O2S3 — CID 155002933

IUPAC(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(S(=O)(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C20H27N7O2S3/c1-14(10-22-19-23-12-15(30-2)13-24-19)11-25-20-26-17-4-3-16(9-18(17)31-20)32(28,29)27-7-5-21-6-8-27/h3-4,9,12-14,21H,5-8,10-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-/m0/s1
InChIKeyBDRZWMHQYGYPCU-AWEZNQCLSA-N
MW493.68 g/mol
LogP2.56
Rot. Bonds9

About (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine

(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 155002933) has the molecular formula C20H27N7O2S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound Name(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID155002933
Molecular FormulaC20H27N7O2S3
Molecular Weight493.68 g/mol
Exact Mass493.14
IUPAC Name(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(S(=O)(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C20H27N7O2S3/c1-14(10-22-19-23-12-15(30-2)13-24-19)11-25-20-26-17-4-3-16(9-18(17)31-20)32(28,29)27-7-5-21-6-8-27/h3-4,9,12-14,21H,5-8,10-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-/m0/s1
InChIKeyBDRZWMHQYGYPCU-AWEZNQCLSA-N
XLogP2.56
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154653482
N-methyl-N-[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanesulfinamide
CID 155003183
ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
CID 154653603
[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
(Z)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-[[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]methyl]prop-2-en-1-ol
CID 155002957
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
5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 154996294
N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 159137425
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
7-[[2-[[3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154653680
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 155002933) is (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine is CSc1cnc(NC[C@H](C)CNc2nc3ccc(S(=O)(=O)N4CCNCC4)cc3s2)nc1.
What is the InChIKey of (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is BDRZWMHQYGYPCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N7O2S3/c1-14(10-22-19-23-12-15(30-2)13-24-19)11-25-20-26-17-4-3-16(9-18(17)31-20)32(28,29)27-7-5-21-6-8-27/h3-4,9,12-14,21H,5-8,10-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 493.68 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 155002933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).