[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H31N7O2S2 — CID 154653762

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3s2)nc1
InChIInChI=1S/C23H31N7O2S2/c1-16(12-24-22-25-14-18(33-2)15-26-22)13-27-23-28-19-4-3-17(11-20(19)34-23)21(32)30-7-5-29(6-8-30)9-10-31/h3-4,11,14-16,31H,5-10,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t16-/m0/s1
InChIKeyNOWTYCZVOUKSDY-INIZCTEOSA-N
MW501.68 g/mol
LogP2.72
Rot. Bonds10

About [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653762) has the molecular formula C23H31N7O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653762
Molecular FormulaC23H31N7O2S2
Molecular Weight501.68 g/mol
Exact Mass501.20
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3s2)nc1
InChIInChI=1S/C23H31N7O2S2/c1-16(12-24-22-25-14-18(33-2)15-26-22)13-27-23-28-19-4-3-17(11-20(19)34-23)21(32)30-7-5-29(6-8-30)9-10-31/h3-4,11,14-16,31H,5-10,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t16-/m0/s1
InChIKeyNOWTYCZVOUKSDY-INIZCTEOSA-N
XLogP2.72
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653762) is [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3s2)nc1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is NOWTYCZVOUKSDY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N7O2S2/c1-16(12-24-22-25-14-18(33-2)15-26-22)13-27-23-28-19-4-3-17(11-20(19)34-23)21(32)30-7-5-29(6-8-30)9-10-31/h3-4,11,14-16,31H,5-10,12-13H2,1-2H3,(H,27,28)(H,24,25,26)/t16-/m0/s1.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 501.68 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).