[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C22H26N6O3S2 — CID 154653913

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-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)N5C[C@@H](O)[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O3S2/c1-32-15-8-23-21(24-9-15)25-13-3-4-14(7-13)26-22-27-16-5-2-12(6-19(16)33-22)20(31)28-10-17(29)18(30)11-28/h2,5-6,8-9,13-14,17-18,29-30H,3-4,7,10-11H2,1H3,(H,26,27)(H,23,24,25)/t13-,14-,17-,18+/m0/s1
InChIKeyXBYFKJQXBFIXQK-DFEHZGFQSA-N
MW486.62 g/mol
LogP2.43
Rot. Bonds6

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653913) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653913
Molecular FormulaC22H26N6O3S2
Molecular Weight486.62 g/mol
Exact Mass486.15
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-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)N5C[C@@H](O)[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O3S2/c1-32-15-8-23-21(24-9-15)25-13-3-4-14(7-13)26-22-27-16-5-2-12(6-19(16)33-22)20(31)28-10-17(29)18(30)11-28/h2,5-6,8-9,13-14,17-18,29-30H,3-4,7,10-11H2,1H3,(H,26,27)(H,23,24,25)/t13-,14-,17-,18+/m0/s1
InChIKeyXBYFKJQXBFIXQK-DFEHZGFQSA-N
XLogP2.43
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(3R,4S)-3,4-dihydroxypyrrolidin-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 [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653913) is [(3R,4S)-3,4-dihydroxypyrrolidin-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 [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-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)N5C[C@@H](O)[C@@H](O)C5)cc4s3)C2)nc1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is XBYFKJQXBFIXQK-DFEHZGFQSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-32-15-8-23-21(24-9-15)25-13-3-4-14(7-13)26-22-27-16-5-2-12(6-19(16)33-22)20(31)28-10-17(29)18(30)11-28/h2,5-6,8-9,13-14,17-18,29-30H,3-4,7,10-11H2,1H3,(H,26,27)(H,23,24,25)/t13-,14-,17-,18+/m0/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 486.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).