(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde

C22H24N4O3S2 — CID 58570569

IUPAC(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
SMILESCSc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC(C=O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C22H24N4O3S2/c1-11-16(20-25-13-7-5-6-8-15(13)31-20)19(26-21(23-11)30-4)24-14-9-12(10-27)17-18(14)29-22(2,3)28-17/h5-8,10,12,14,17-18H,9H2,1-4H3,(H,23,24,26)/t12?,14-,17-,18+/m1/s1
InChIKeyGHZVZLQXTYPIDH-KIQFRXACSA-N
MW456.59 g/mol
LogP4.30
Rot. Bonds5

About (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde

(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde (PubChem CID 58570569) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
PubChem CID58570569
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
SMILESCSc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC(C=O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C22H24N4O3S2/c1-11-16(20-25-13-7-5-6-8-15(13)31-20)19(26-21(23-11)30-4)24-14-9-12(10-27)17-18(14)29-22(2,3)28-17/h5-8,10,12,14,17-18H,9H2,1-4H3,(H,23,24,26)/t12?,14-,17-,18+/m1/s1
InChIKeyGHZVZLQXTYPIDH-KIQFRXACSA-N
XLogP4.30
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde (CID 58570569) is (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde is CSc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC(C=O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The InChIKey is GHZVZLQXTYPIDH-KIQFRXACSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-11-16(20-25-13-7-5-6-8-15(13)31-20)19(26-21(23-11)30-4)24-14-9-12(10-27)17-18(14)29-22(2,3)28-17/h5-8,10,12,14,17-18H,9H2,1-4H3,(H,23,24,26)/t12?,14-,17-,18+/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde has a molecular weight of 456.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 58570569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).