(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C20H23N3O3S2 — CID 70919405

IUPAC(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCSc1cc(C)c(-c2nc3ccccc3s2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H23N3O3S2/c1-10-7-15(27-2)23-19(21-13-8-11(9-24)17(25)18(13)26)16(10)20-22-12-5-3-4-6-14(12)28-20/h3-7,11,13,17-18,24-26H,8-9H2,1-2H3,(H,21,23)/t11-,13?,17-,18+/m1/s1
InChIKeyZWBAQRNJUGOKIV-PWMBBMTISA-N
MW417.56 g/mol
LogP2.90
Rot. Bonds5

About (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 70919405) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID70919405
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCSc1cc(C)c(-c2nc3ccccc3s2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H23N3O3S2/c1-10-7-15(27-2)23-19(21-13-8-11(9-24)17(25)18(13)26)16(10)20-22-12-5-3-4-6-14(12)28-20/h3-7,11,13,17-18,24-26H,8-9H2,1-2H3,(H,21,23)/t11-,13?,17-,18+/m1/s1
InChIKeyZWBAQRNJUGOKIV-PWMBBMTISA-N
XLogP2.90
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 70919405) is (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CSc1cc(C)c(-c2nc3ccccc3s2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ZWBAQRNJUGOKIV-PWMBBMTISA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-10-7-15(27-2)23-19(21-13-8-11(9-24)17(25)18(13)26)16(10)20-22-12-5-3-4-6-14(12)28-20/h3-7,11,13,17-18,24-26H,8-9H2,1-2H3,(H,21,23)/t11-,13?,17-,18+/m1/s1.
What are the key properties of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 417.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 70919405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).