tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H29F3N4O5S2 — CID 118187201

IUPACtert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1nc(SC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C
InChIInChI=1S/C26H29F3N4O5S2/c1-15-16(2)31-23(30-15)39-14-19-13-33(40(35,36)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)37-19)32-24(34)38-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1
InChIKeyKVWWBLWSFMHATH-LJQANCHMSA-N
MW598.67 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187201) has the molecular formula C26H29F3N4O5S2 and a molecular weight of 598.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187201
Molecular FormulaC26H29F3N4O5S2
Molecular Weight598.67 g/mol
Exact Mass598.15
IUPAC Nametert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1nc(SC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C
InChIInChI=1S/C26H29F3N4O5S2/c1-15-16(2)31-23(30-15)39-14-19-13-33(40(35,36)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)37-19)32-24(34)38-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1
InChIKeyKVWWBLWSFMHATH-LJQANCHMSA-N
XLogP6.14
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187201) is tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1nc(SC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C.
What is the InChIKey of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is KVWWBLWSFMHATH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N4O5S2/c1-15-16(2)31-23(30-15)39-14-19-13-33(40(35,36)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)37-19)32-24(34)38-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 598.67 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).