[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone

C21H27N7OS2 — CID 154653726

IUPAC[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C21H27N7OS2/c1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28/h3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
InChIKeyIDCTXEYHJUNNCO-AWEZNQCLSA-N
MW457.63 g/mol
LogP3.01
Rot. Bonds8

About [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone

[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone (PubChem CID 154653726) has the molecular formula C21H27N7OS2 and a molecular weight of 457.63 g/mol. Its IUPAC name is [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
PubChem CID154653726
Molecular FormulaC21H27N7OS2
Molecular Weight457.63 g/mol
Exact Mass457.17
IUPAC Name[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C21H27N7OS2/c1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28/h3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
InChIKeyIDCTXEYHJUNNCO-AWEZNQCLSA-N
XLogP3.01
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone (CID 154653726) is [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1.
What is the InChIKey of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The InChIKey is IDCTXEYHJUNNCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7OS2/c1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28/h3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone has a molecular weight of 457.63 g/mol, XLogP of 3.01, 8 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]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 154653726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).