[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C22H29N7OS2 — CID 154653488

IUPAC[3-(dimethylamino)azetidin-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)N4CC(N(C)C)C4)cc3s2)nc1
InChIInChI=1S/C22H29N7OS2/c1-14(8-23-21-24-10-17(31-4)11-25-21)9-26-22-27-18-6-5-15(7-19(18)32-22)20(30)29-12-16(13-29)28(2)3/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
InChIKeyBAHSOKFKKBGURY-AWEZNQCLSA-N
MW471.66 g/mol
LogP3.35
Rot. Bonds9

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

[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653488) has the molecular formula C22H29N7OS2 and a molecular weight of 471.66 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653488
Molecular FormulaC22H29N7OS2
Molecular Weight471.66 g/mol
Exact Mass471.19
IUPAC Name[3-(dimethylamino)azetidin-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)N4CC(N(C)C)C4)cc3s2)nc1
InChIInChI=1S/C22H29N7OS2/c1-14(8-23-21-24-10-17(31-4)11-25-21)9-26-22-27-18-6-5-15(7-19(18)32-22)20(30)29-12-16(13-29)28(2)3/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
InChIKeyBAHSOKFKKBGURY-AWEZNQCLSA-N
XLogP3.35
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653488) is [3-(dimethylamino)azetidin-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 [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [3-(dimethylamino)azetidin-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)N4CC(N(C)C)C4)cc3s2)nc1.
What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is BAHSOKFKKBGURY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N7OS2/c1-14(8-23-21-24-10-17(31-4)11-25-21)9-26-22-27-18-6-5-15(7-19(18)32-22)20(30)29-12-16(13-29)28(2)3/h5-7,10-11,14,16H,8-9,12-13H2,1-4H3,(H,26,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
[3-(dimethylamino)azetidin-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 471.66 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)azetidin-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 154653488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).