[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone

C26H35N3O6S — CID 154632149

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nccs2)C1
InChIInChI=1S/C26H35N3O6S/c1-16(30)26(4)15-29(23(31)22-14-33-25(2,3)35-22)13-19(26)17-6-7-20(32-5)21(10-17)34-18-11-28(12-18)24-27-8-9-36-24/h6-10,16,18-19,22,30H,11-15H2,1-5H3/t16-,19+,22+,26+/m1/s1
InChIKeyLNHFHQOBVORRMO-QVLOSHQASA-N
MW517.65 g/mol
LogP2.88
Rot. Bonds7

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone (PubChem CID 154632149) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone
PubChem CID154632149
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nccs2)C1
InChIInChI=1S/C26H35N3O6S/c1-16(30)26(4)15-29(23(31)22-14-33-25(2,3)35-22)13-19(26)17-6-7-20(32-5)21(10-17)34-18-11-28(12-18)24-27-8-9-36-24/h6-10,16,18-19,22,30H,11-15H2,1-5H3/t16-,19+,22+,26+/m1/s1
InChIKeyLNHFHQOBVORRMO-QVLOSHQASA-N
XLogP2.88
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone (CID 154632149) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CN(C(=O)[C@@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nccs2)C1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is LNHFHQOBVORRMO-QVLOSHQASA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-16(30)26(4)15-29(23(31)22-14-33-25(2,3)35-22)13-19(26)17-6-7-20(32-5)21(10-17)34-18-11-28(12-18)24-27-8-9-36-24/h6-10,16,18-19,22,30H,11-15H2,1-5H3/t16-,19+,22+,26+/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 517.65 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 154632149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).