N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide

C28H35ClFN3O5S — CID 141252184

IUPACN-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C28H35ClFN3O5S/c1-28(2,3)20-8-6-7-17(10-20)13-33-23-16-39(36,37)15-19(26(23)38-27(33)35)9-18-11-21(29)25(22(30)12-18)31-24(34)14-32(4)5/h6-8,10-12,19,23,26H,9,13-16H2,1-5H3,(H,31,34)/t19-,23+,26+/m1/s1
InChIKeyNVDOSWVVBWKLTA-BLFHIAQRSA-N
MW580.12 g/mol
LogP4.25
Rot. Bonds7

About N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide

N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide (PubChem CID 141252184) has the molecular formula C28H35ClFN3O5S and a molecular weight of 580.12 g/mol. Its IUPAC name is N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide
PubChem CID141252184
Molecular FormulaC28H35ClFN3O5S
Molecular Weight580.12 g/mol
Exact Mass579.20
IUPAC NameN-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C28H35ClFN3O5S/c1-28(2,3)20-8-6-7-17(10-20)13-33-23-16-39(36,37)15-19(26(23)38-27(33)35)9-18-11-21(29)25(22(30)12-18)31-24(34)14-32(4)5/h6-8,10-12,19,23,26H,9,13-16H2,1-5H3,(H,31,34)/t19-,23+,26+/m1/s1
InChIKeyNVDOSWVVBWKLTA-BLFHIAQRSA-N
XLogP4.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.12
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide (CID 141252184) is N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide?
The InChIKey is NVDOSWVVBWKLTA-BLFHIAQRSA-N. The full InChI is InChI=1S/C28H35ClFN3O5S/c1-28(2,3)20-8-6-7-17(10-20)13-33-23-16-39(36,37)15-19(26(23)38-27(33)35)9-18-11-21(29)25(22(30)12-18)31-24(34)14-32(4)5/h6-8,10-12,19,23,26H,9,13-16H2,1-5H3,(H,31,34)/t19-,23+,26+/m1/s1.
What are the key properties of N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide?
N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide has a molecular weight of 580.12 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,7S,7aS)-3-[(3-tert-butylphenyl)methyl]-2,5,5-trioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-chloro-6-fluorophenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 141252184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).