N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C29H29F2N3O4S — CID 25154155

IUPACN-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C29H29F2N3O4S/c1-16-5-3-6-18(11-16)26-24(33-17(2)39-26)28(36)34-15-19-12-29(30,31)13-21(19)22(34)14-32-27(35)20-7-4-8-23-25(20)38-10-9-37-23/h3-8,11,19,21-22H,9-10,12-15H2,1-2H3,(H,32,35)/t19-,21-,22+/m0/s1
InChIKeyFRNHBLLUOMXIOY-ILWGZMRPSA-N
MW553.63 g/mol
LogP5.11
Rot. Bonds5

About N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 25154155) has the molecular formula C29H29F2N3O4S and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID25154155
Molecular FormulaC29H29F2N3O4S
Molecular Weight553.63 g/mol
Exact Mass553.18
IUPAC NameN-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C29H29F2N3O4S/c1-16-5-3-6-18(11-16)26-24(33-17(2)39-26)28(36)34-15-19-12-29(30,31)13-21(19)22(34)14-32-27(35)20-7-4-8-23-25(20)38-10-9-37-23/h3-8,11,19,21-22H,9-10,12-15H2,1-2H3,(H,32,35)/t19-,21-,22+/m0/s1
InChIKeyFRNHBLLUOMXIOY-ILWGZMRPSA-N
XLogP5.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 25154155) is N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is FRNHBLLUOMXIOY-ILWGZMRPSA-N. The full InChI is InChI=1S/C29H29F2N3O4S/c1-16-5-3-6-18(11-16)26-24(33-17(2)39-26)28(36)34-15-19-12-29(30,31)13-21(19)22(34)14-32-27(35)20-7-4-8-23-25(20)38-10-9-37-23/h3-8,11,19,21-22H,9-10,12-15H2,1-2H3,(H,32,35)/t19-,21-,22+/m0/s1.
What are the key properties of N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 25154155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).