(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C21H24N6O2S2 — CID 154653453

IUPAC(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(O)C5)cc4s3)C2)nc1
InChIInChI=1S/C21H24N6O2S2/c1-30-16-8-22-20(23-9-16)24-13-3-4-14(7-13)25-21-26-17-5-2-12(6-18(17)31-21)19(29)27-10-15(28)11-27/h2,5-6,8-9,13-15,28H,3-4,7,10-11H2,1H3,(H,25,26)(H,22,23,24)/t13-,14-/m0/s1
InChIKeyNBDKOHGWWKXHTQ-KBPBESRZSA-N
MW456.60 g/mol
LogP3.07
Rot. Bonds6

About (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653453) has the molecular formula C21H24N6O2S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653453
Molecular FormulaC21H24N6O2S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(O)C5)cc4s3)C2)nc1
InChIInChI=1S/C21H24N6O2S2/c1-30-16-8-22-20(23-9-16)24-13-3-4-14(7-13)25-21-26-17-5-2-12(6-18(17)31-21)19(29)27-10-15(28)11-27/h2,5-6,8-9,13-15,28H,3-4,7,10-11H2,1H3,(H,25,26)(H,22,23,24)/t13-,14-/m0/s1
InChIKeyNBDKOHGWWKXHTQ-KBPBESRZSA-N
XLogP3.07
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653453) is (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(O)C5)cc4s3)C2)nc1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is NBDKOHGWWKXHTQ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24N6O2S2/c1-30-16-8-22-20(23-9-16)24-13-3-4-14(7-13)25-21-26-17-5-2-12(6-18(17)31-21)19(29)27-10-15(28)11-27/h2,5-6,8-9,13-15,28H,3-4,7,10-11H2,1H3,(H,25,26)(H,22,23,24)/t13-,14-/m0/s1.
What are the key properties of (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
(3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 456.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).